GENERAL INFO
Title:
000117092
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89770
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 14 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:
-915.007270793
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5296
1.6157
0.2440
3.8895
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.2785
-119.8018
-128.9764
20.6761
-1.0948
2.7459
JOB
|
Energies
Energy
Value
Units
SCF Done:
-915.007250615
Eh
Zero-point correction
0.270040
Eh
Thermal correction to Energy
0.288152
Eh
Thermal correction to Enthalpy
0.289096
Eh
Thermal correction to Gibbs Free Energy
0.222285
Eh
Sum of electronic and zero-point Energies
-914.737210
Eh
Sum of electronic and thermal Energies
-914.719099
Eh
Sum of electronic and thermal Enthalpies
-914.718155
Eh
Sum of electronic and thermal Free Energies
-914.784965
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.3159
33.7419
38.8400
51.6156
73.8625
110.1170
152.7740
159.7164
195.8218
206.9670
217.6878
263.6656
303.6953
308.3844
350.9382
359.8692
382.6810
388.5249
402.1680
411.5280
418.9916
438.9167
475.1947
505.9304
517.0850
528.5953
544.1327
592.6166
613.8914
622.7191
659.0366
664.3378
682.3164
701.7613
706.4289
712.6047
753.1628
771.2538
789.9226
807.5353
825.0422
841.2764
852.0177
870.6218
922.3116
930.9994
940.0275
965.5660
980.7421
983.6354
988.8003
1003.4723
1014.4399
1031.9927
1083.2562
1096.2766
1113.4127
1132.4269
1171.5545
1172.9183
1187.8634
1191.1859
1237.4912
1246.7720
1285.8071
1294.3710
1315.1173
1319.4814
1377.1158
1382.8539
1385.6945
1410.6920
1431.8534
1450.8991
1473.8418
1480.4070
1504.7157
1555.9444
1571.9253
1595.4736
1602.7891
1608.4762
1613.9327
1632.4351
1647.5939
3108.7661
3110.0830
3119.0204
3127.1237
3130.8435
3143.4870
3157.6564
3169.3254
3174.5695
3193.7661
3560.8941
3577.6254
3581.4220
3715.5125
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5191
1.6523
0.1263
3.8898
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.3515
-119.7602
-129.3050
20.3255
-1.9332
2.2549
Report data
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