GENERAL INFO
Title:
000081331
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/50045
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 12 N 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-404.110961530
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4725
-1.4880
0.1230
2.8883
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-27.7853
-38.8492
-61.2424
1.7371
-0.2140
-0.6136
JOB
|
Energies
Energy
Value
Units
SCF Done:
-404.110963695
Eh
Zero-point correction
0.187261
Eh
Thermal correction to Energy
0.197578
Eh
Thermal correction to Enthalpy
0.198522
Eh
Thermal correction to Gibbs Free Energy
0.150332
Eh
Sum of electronic and zero-point Energies
-403.923703
Eh
Sum of electronic and thermal Energies
-403.913386
Eh
Sum of electronic and thermal Enthalpies
-403.912442
Eh
Sum of electronic and thermal Free Energies
-403.960632
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.1380
37.9332
124.2584
175.4767
184.3630
206.6722
303.0729
335.4548
384.8054
425.2886
465.0295
488.1602
521.4503
560.0229
664.0913
702.5739
718.2889
756.7003
867.8810
896.0527
916.8140
979.1414
993.6574
1002.0984
1006.4917
1038.6161
1043.8265
1089.6593
1117.7357
1137.9648
1171.9028
1238.1973
1253.9333
1304.4810
1319.6657
1348.7973
1384.7290
1409.7601
1443.7603
1445.2632
1455.9206
1460.7831
1476.5690
1480.9273
1522.1093
1558.5348
1624.9600
1648.7211
2989.5519
3026.7595
3064.5539
3107.1363
3125.1638
3126.0859
3127.3544
3151.2359
3162.6769
3190.1704
3193.1485
3217.5645
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1248
1.1877
-0.0042
2.4342
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-28.1046
-39.0149
-61.2606
1.4290
0.0462
0.0979
Report data
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