2553: phenyl b3lyp vib acc

Vibrational Frequencies - Gaussian


Calculated Quantities

Quantity Value
Route #N B3LYP/6-311+G(d,p) FREQ
Stoichiometry C9H11NO2
Symmetry C1
Basis 6-311+G(d,p)
B3LYP Energy -554.958951964 Hartree
ZPE .188870 Hartree
Conditions 298K, 1.00000 atm
Internal Energy -554.758833 Hartree
Enthalpy -554.757888 Hartree
Free Energy -554.808849 Hartree
Cv 42.306 cal/mol-K
Entropy 107.255 cal/mol-K
Rotational Constants
Constant Frequency (GHz) Frequency (cm-1)
a 2.43696 0.08128823574
b .45439 0.01515681892
c .41815 0.01394798264
Dipole Moment
2.5638 Debye
Partial Charges
Atom Symbol Charge
1 C -.774984
2 C 1.294032
3 C -.457765
4 C -.164862
5 C -.131047
6 C -.219612
7 C -.357758
8 H .121072
9 H .116350
10 H .128279
11 H .127712
12 H .129018
13 H .176466
14 H .163907
15 C -.094808
16 H .187280
17 N -.370196
18 H .227683
19 H .245370
20 C -.146102
21 O -.270843
22 O -.202536
23 H .273347
Vibrational Modes
Mode Symmetry Frequency (cm-1) Actions
1 A 33.0476
2 A 44.6080
3 A 60.1130
4 A 85.5653
5 A 173.0844
6 A 242.1765
7 A 258.5226
8 A 301.9483
9 A 337.2517
10 A 379.0747
11 A 413.8515
12 A 485.1147
13 A 540.8906
14 A 563.4119
15 A 593.3348
16 A 635.4041
17 A 641.3446
18 A 712.8865
19 A 740.2683
20 A 770.6632
21 A 810.7832
22 A 838.0793
23 A 858.4764
24 A 868.6106
25 A 887.1049
26 A 934.2297
27 A 986.6265
28 A 1004.0752
29 A 1006.4445
30 A 1017.0133
31 A 1049.9283
32 A 1083.4394
33 A 1101.6668
34 A 1135.5918
35 A 1181.9863
36 A 1198.5820
37 A 1203.1171
38 A 1222.0820
39 A 1261.3680
40 A 1302.5760
41 A 1337.2458
42 A 1342.9410
43 A 1351.7951
44 A 1367.4665
45 A 1422.7907
46 A 1481.9201
47 A 1489.1743
48 A 1525.9685
49 A 1622.0350
50 A 1642.8239
51 A 1654.0230
52 A 1815.7967
53 A 3030.3800
54 A 3069.0295
55 A 3086.3304
56 A 3155.2406
57 A 3157.8756
58 A 3169.3865
59 A 3178.4550
60 A 3189.8414
61 A 3503.3636
62 A 3585.8500
63 A 3760.2534
Normal Mode Amplitude
IR Spectrum
Peak Width (cm-1)
Server mce-mac2 (24581)
CPU time 134532.8 sec
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