GENERAL INFO
Title:
000107218
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85369
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 12 N 2 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:
-875.742853381
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
-3.7508
0.0000
3.7508
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.4616
-116.9681
-112.8374
-0.0001
-8.4029
0.0000
JOB
|
Energies
Energy
Value
Units
SCF Done:
-875.742867934
Eh
Zero-point correction
0.243098
Eh
Thermal correction to Energy
0.258603
Eh
Thermal correction to Enthalpy
0.259547
Eh
Thermal correction to Gibbs Free Energy
0.198748
Eh
Sum of electronic and zero-point Energies
-875.499770
Eh
Sum of electronic and thermal Energies
-875.484265
Eh
Sum of electronic and thermal Enthalpies
-875.483321
Eh
Sum of electronic and thermal Free Energies
-875.544120
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.0685
28.0529
59.2940
91.1334
128.3819
144.0966
182.9316
185.4824
239.6775
265.6194
267.2450
285.6106
405.4297
406.1098
446.3039
448.4284
471.0825
478.1111
514.6989
517.8804
544.0113
544.7175
557.2590
565.6240
594.5661
635.3720
652.4852
687.3638
727.1573
737.1664
747.2663
760.6060
761.0336
801.3227
828.0560
858.1942
860.6787
862.0285
870.4509
885.6959
958.2613
958.2936
985.2103
985.2276
989.6765
1012.4087
1015.2041
1018.4564
1065.2483
1095.6084
1096.4943
1138.8876
1148.0480
1166.8139
1168.1424
1191.2179
1199.2762
1207.0773
1256.0330
1268.6679
1288.9590
1292.0289
1293.9002
1323.4629
1374.6204
1378.9169
1418.9728
1422.9561
1466.3601
1467.0080
1486.7697
1487.0479
1584.1580
1586.9506
1611.3972
1614.4050
1632.3124
1636.0391
2975.5279
2986.6278
3131.0828
3131.0915
3145.6922
3145.7171
3155.0950
3155.1369
3171.2002
3171.3350
3591.1273
3591.8041
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
3.7510
0.0000
3.7510
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.9881
-117.2235
-113.3096
0.0000
8.2084
0.0000
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