GENERAL INFO
Title:
000146881
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87237
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 14 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:
-995.947373356
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9376
-0.2272
-0.0515
1.9515
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.6264
-114.2594
-144.9141
-10.2918
0.7281
-0.7439
JOB
|
Energies
Energy
Value
Units
SCF Done:
-995.947305504
Eh
Zero-point correction
0.290512
Eh
Thermal correction to Energy
0.308496
Eh
Thermal correction to Enthalpy
0.309440
Eh
Thermal correction to Gibbs Free Energy
0.243666
Eh
Sum of electronic and zero-point Energies
-995.656793
Eh
Sum of electronic and thermal Energies
-995.638810
Eh
Sum of electronic and thermal Enthalpies
-995.637866
Eh
Sum of electronic and thermal Free Energies
-995.703640
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.3127
39.9711
57.5110
69.6641
88.9021
101.5285
147.3987
165.8893
193.8061
204.1955
259.1750
270.2814
280.6915
290.0469
336.8771
339.1195
384.6773
424.6787
459.4971
463.4389
478.7496
512.0290
517.6441
521.0056
542.0842
552.0423
563.4548
569.4087
587.1453
606.6898
612.6797
645.6269
691.9200
696.8109
702.3240
733.5481
763.3789
780.4637
785.0189
814.0600
821.3485
847.7425
856.7147
864.9666
878.6241
886.5394
904.7686
940.8764
948.0352
951.3022
965.4899
977.6871
988.9184
991.3724
992.4164
1021.0879
1036.9589
1039.3913
1047.1493
1081.1019
1124.4223
1138.8321
1162.1059
1175.7705
1181.5252
1191.4798
1207.8978
1234.0556
1251.4970
1266.7413
1285.1953
1321.1285
1331.1005
1377.7982
1383.8693
1400.5451
1408.4604
1415.0236
1429.8784
1434.0030
1444.2492
1452.3996
1454.0605
1463.2111
1477.5763
1498.9462
1522.2874
1566.2791
1584.4444
1597.1972
1606.8142
1624.4674
1630.8407
1657.9076
3007.9912
3096.3572
3122.4969
3125.2578
3128.1206
3134.5216
3136.1517
3143.6750
3150.3975
3158.6056
3161.5028
3162.2222
3168.9085
3199.5923
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7747
-0.8133
0.0039
1.9522
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-130.5868
-108.0344
-144.9449
0.0779
-0.0475
0.0194
Report data
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