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 |
|
Server |
mce-mac2 (24581) |
CPU time |
134532.8 sec |
Quote |
THERE ARE PEOPLE SO ADDICTED TO
EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE |