GENERAL INFO
Title:
000054292
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34856
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 H 16 O 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-997.998907171
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2596
2.5718
-0.5969
3.4751
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-144.7475
-127.2273
-149.6098
-16.4143
4.7633
1.5748
JOB
|
Energies
Energy
Value
Units
SCF Done:
-997.998925185
Eh
Zero-point correction
0.322021
Eh
Thermal correction to Energy
0.339331
Eh
Thermal correction to Enthalpy
0.340276
Eh
Thermal correction to Gibbs Free Energy
0.277763
Eh
Sum of electronic and zero-point Energies
-997.676904
Eh
Sum of electronic and thermal Energies
-997.659594
Eh
Sum of electronic and thermal Enthalpies
-997.658650
Eh
Sum of electronic and thermal Free Energies
-997.721162
Eh
IR spectrum
Selected frequency:
.... select ....
Base
37.0517
69.1396
85.3892
107.3852
137.7382
144.1519
171.0750
218.5229
230.7241
239.7589
264.3365
297.0476
323.3757
357.1540
384.7205
397.4966
401.1620
409.8851
439.0391
470.3800
487.8649
505.8559
512.7971
515.8647
521.0783
540.2204
552.8180
568.8040
598.7565
626.4845
635.0658
667.4921
697.9542
712.3031
720.1578
738.5274
758.7026
775.4321
787.7963
796.0876
798.9146
821.3437
832.6521
850.0569
854.9320
858.6324
874.8160
891.7804
913.2434
932.7174
939.1847
951.5488
962.3816
981.5193
986.2759
989.6880
992.1892
1020.7775
1028.9887
1038.0757
1064.5995
1078.5799
1103.8530
1127.0167
1134.6339
1160.1841
1171.4008
1178.7347
1186.8820
1195.8433
1203.6238
1216.5438
1250.1085
1265.6041
1277.0204
1284.5663
1290.3676
1307.7693
1316.1900
1331.1791
1342.5378
1366.0202
1388.5038
1401.5618
1404.3176
1413.6434
1419.7410
1428.1555
1444.3223
1451.6493
1469.1587
1477.3765
1484.8067
1485.7916
1523.0576
1558.6391
1591.9731
1597.3780
1614.2953
1624.6125
1634.8271
2979.0512
3015.7127
3029.4105
3056.0682
3069.0986
3092.9419
3118.6064
3122.7294
3124.5276
3128.4880
3134.5090
3141.7609
3150.9692
3162.0528
3163.0202
3169.6589
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2288
2.5979
-0.5992
3.4750
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-143.9022
-127.6447
-149.6105
-16.3630
4.6779
1.6194
Report data
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