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 |
|
Server |
mce-mac3 (10917) |
CPU time |
7566.2 sec |
Quote |
LEARN FROM YESTERDAY, LIVE FOR TODAY,
LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY |
|