GENERAL INFO
Title:
000056200
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36634
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 15 N 1 O 1
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:
-557.329889570
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.3087
-0.0261
0.6124
3.3649
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.3218
-75.5185
-78.9560
-2.9221
-5.1396
0.9897
JOB
|
Energies
Energy
Value
Units
SCF Done:
-557.329891681
Eh
Zero-point correction
0.234546
Eh
Thermal correction to Energy
0.247341
Eh
Thermal correction to Enthalpy
0.248286
Eh
Thermal correction to Gibbs Free Energy
0.195122
Eh
Sum of electronic and zero-point Energies
-557.095345
Eh
Sum of electronic and thermal Energies
-557.082550
Eh
Sum of electronic and thermal Enthalpies
-557.081606
Eh
Sum of electronic and thermal Free Energies
-557.134770
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.2357
61.2952
89.0016
112.9366
163.4409
211.9490
220.5233
245.4564
258.3694
275.4482
287.8906
361.9051
403.9748
442.1597
461.3688
475.7414
551.5674
617.1136
650.3588
707.0721
716.4959
747.2980
804.4899
810.5228
820.3716
862.6797
876.3025
932.7006
949.5945
973.1340
983.2818
992.3393
996.5977
998.7866
1028.3855
1040.2229
1064.3753
1078.3462
1081.3780
1085.8299
1118.4557
1136.8922
1149.1722
1159.4404
1170.6131
1190.9013
1223.2118
1253.3080
1269.1894
1314.8887
1324.1501
1339.3805
1381.6526
1386.6307
1399.5114
1436.3031
1453.8969
1464.7535
1470.9113
1476.5956
1485.2906
1591.2208
1615.9769
2798.5260
2932.3203
2991.9418
3049.0459
3059.5233
3085.1519
3105.1767
3118.8972
3130.9135
3147.1276
3158.7939
3163.6048
3178.7713
3180.7141
3567.1107
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.3266
0.3455
-0.3683
3.3647
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.9772
-74.6976
-79.7738
4.2405
-3.5009
-0.1538
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