2455: gly opvib b3lypacc

Optimize + Vib Freq - Gaussian


Calculated Quantities

Quantity Value
Route #N B3LYP/6-311+G(d,p) OPT FREQ
Stoichiometry C2H5NO2
Symmetry C1
Basis 6-311+G(d,p)
B3LYP Energy -284.520551384 Hartree
ZPE .079124 Hartree
Conditions 298K, 1.00000 atm
Internal Energy -284.435659 Hartree
Enthalpy -284.434715 Hartree
Free Energy -284.470522 Hartree
Cv 19.115 cal/mol-K
Entropy 75.363 cal/mol-K
Rotational Constants
Constant Frequency (GHz) Frequency (cm-1)
a 10.17896 0.33953355825
b 3.84590 0.12828541537
c 2.88293 0.09616419370
Dipole Moment
3.1463 Debye
Partial Charges
Atom Symbol Charge
1 C -.177115
2 C .033979
3 O -.271142
4 O -.175080
5 H .237376
6 N -.468038
7 H .243074
8 H .243074
9 H .166937
10 H .166935
Vibrational Modes
Mode Symmetry Frequency (cm-1) Actions
1 A 70.7844
2 A 210.8233
3 A 259.0164
4 A 430.3695
5 A 461.0519
6 A 566.6788
7 A 647.8112
8 A 823.5183
9 A 900.5981
10 A 919.0230
11 A 1113.4035
12 A 1156.0898
13 A 1180.9715
14 A 1276.9159
15 A 1375.3580
16 A 1391.5025
17 A 1464.4216
18 A 1681.4612
19 A 1849.8393
20 A 3014.0218
21 A 3047.9540
22 A 3512.5733
23 A 3583.2115
24 A 3794.0713
Normal Mode Amplitude
IR Spectrum
Peak Width (cm-1)
Server mce-mac3 (10917)
CPU time 7566.2 sec
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