GENERAL INFO
Title:
000111099
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88655
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 30 H 18 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:
-1302.73613053
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0001
0.0000
-0.0001
0.0001
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-217.5503
-143.5121
-192.2303
-16.0801
-13.2495
-3.0206
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1302.73612012
Eh
Zero-point correction
0.381260
Eh
Thermal correction to Energy
0.404997
Eh
Thermal correction to Enthalpy
0.405941
Eh
Thermal correction to Gibbs Free Energy
0.326954
Eh
Sum of electronic and zero-point Energies
-1302.354860
Eh
Sum of electronic and thermal Energies
-1302.331123
Eh
Sum of electronic and thermal Enthalpies
-1302.330179
Eh
Sum of electronic and thermal Free Energies
-1302.409166
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.4762
29.1075
33.4034
50.5026
67.5835
78.8362
90.6788
122.6178
139.3681
150.4109
150.9193
173.3642
186.1652
219.8222
232.3182
249.5268
257.6678
307.9185
315.7761
338.8403
354.4652
362.1989
401.8992
406.4049
411.9492
413.4167
414.0701
422.2056
434.3926
458.6053
460.1378
501.6185
506.1581
511.7265
540.6382
591.8303
600.1025
620.5506
620.8750
631.0812
645.4885
655.1225
656.5377
675.5155
681.5317
686.7196
706.4878
738.2451
741.2904
769.7517
773.5000
781.2313
781.6761
789.4011
798.3146
831.9583
832.8200
886.8766
891.0322
900.0959
902.2603
906.5782
913.4846
917.6952
919.2766
927.2363
944.9280
976.2578
977.6711
984.4710
986.4747
1004.2345
1004.8006
1006.5832
1006.8614
1035.8664
1037.9759
1044.2756
1046.5129
1082.9828
1085.7637
1093.7300
1094.1731
1141.3042
1161.4512
1172.0194
1172.7746
1175.0705
1175.4027
1178.6122
1182.1684
1221.5463
1229.6074
1247.2693
1261.2027
1275.6676
1281.3344
1292.5760
1309.8647
1321.4168
1369.4709
1370.5215
1377.8295
1383.1368
1385.8412
1398.2791
1433.1328
1433.1969
1451.3481
1452.4077
1454.9330
1465.8637
1468.4742
1477.2561
1523.3009
1536.3255
1543.4475
1556.4977
1560.1448
1563.1179
1581.2897
1583.7273
1601.3103
1601.3159
1614.2062
1619.3704
3130.3723
3130.4193
3133.1722
3133.1790
3143.6905
3143.7200
3147.8927
3148.0476
3154.3602
3154.7826
3156.5029
3159.3295
3162.5551
3168.4275
3168.9937
3169.5865
3171.1528
3175.3409
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0001
0.0000
0.0001
0.0001
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-219.1658
-141.8131
-192.3134
11.4014
13.5517
-1.8270
Report data
This HTML file