GENERAL INFO
Title:
000104710
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87021
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 17 N 1 O 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-671.768205378
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.7728
-0.8759
0.2519
3.8813
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.0311
-79.1321
-97.4556
-5.0280
0.9680
1.5359
JOB
|
Energies
Energy
Value
Units
SCF Done:
-671.768130729
Eh
Zero-point correction
0.268517
Eh
Thermal correction to Energy
0.282680
Eh
Thermal correction to Enthalpy
0.283625
Eh
Thermal correction to Gibbs Free Energy
0.227021
Eh
Sum of electronic and zero-point Energies
-671.499613
Eh
Sum of electronic and thermal Energies
-671.485450
Eh
Sum of electronic and thermal Enthalpies
-671.484506
Eh
Sum of electronic and thermal Free Energies
-671.541110
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-9.4735
25.8196
66.0385
74.4762
97.4605
151.1469
180.6390
186.7983
194.0460
224.1975
229.0110
291.3068
296.3190
305.6451
355.1747
459.3632
493.2557
502.7082
537.1210
554.6282
567.7883
614.0482
648.7689
665.3902
706.4050
742.9985
764.2354
766.0006
811.7130
842.1108
869.5706
896.2329
916.5325
919.2076
955.1698
958.7621
980.1835
982.8061
1016.6623
1032.8404
1038.7756
1043.2673
1069.8025
1096.3836
1106.6123
1143.7275
1164.1399
1171.9743
1188.4001
1230.0102
1245.6187
1261.8218
1273.0020
1299.8829
1318.1286
1327.9566
1339.2327
1369.9877
1370.9487
1389.5823
1391.6464
1439.7043
1450.6338
1456.4218
1468.4184
1470.8422
1474.8142
1479.8922
1492.3816
1492.9220
1501.1978
1598.3447
1608.8534
2924.6036
2952.4560
2959.3315
2968.0158
2987.1087
3008.0721
3024.0219
3045.3444
3067.6449
3079.6378
3080.4341
3082.2106
3110.2681
3111.9226
3118.8598
3153.7442
3533.8680
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.8597
-0.3345
0.2315
3.8810
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.3219
-80.7406
-97.2672
-4.6067
0.4971
2.4321
Report data
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