GENERAL INFO
Title:
/C60ACET/OPTFREQ A6P
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/910
Program:
Gaussian 09 AM64L-G09RevD.01
Author:
Artigas, Albert
Formula:
C 64 H 4 Cl 1 Rh 1
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
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:
-3011.73701702
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.8458
1.5719
-0.0399
5.0946
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-423.6286
-383.8509
-380.9853
-12.3835
0.1978
-0.0522
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3011.73701702
Eh
Zero-point correction
0.440973
Eh
Thermal correction to Energy
0.470029
Eh
Thermal correction to Enthalpy
0.470973
Eh
Thermal correction to Gibbs Free Energy
0.385468
Eh
Sum of electronic and zero-point Energies
-3011.296044
Eh
Sum of electronic and thermal Energies
-3011.266988
Eh
Sum of electronic and thermal Enthalpies
-3011.266044
Eh
Sum of electronic and thermal Free Energies
-3011.351549
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.6257
38.1161
43.4162
95.9943
112.9790
125.2967
128.6957
170.3027
261.7158
263.3104
265.9121
266.6528
277.3582
294.7685
340.1828
343.1473
349.2682
352.0547
353.7934
354.4797
361.0139
371.7917
386.1175
405.4444
406.1918
408.4614
411.3389
412.1562
429.6814
430.7305
433.9526
435.9809
440.6826
483.8404
485.0605
485.8730
490.7463
500.2986
502.8557
517.3879
531.5810
532.3739
534.7078
536.6266
537.7594
539.2766
540.8050
543.0530
564.8327
565.9737
566.7132
568.4775
569.9433
572.2602
576.6135
577.6881
580.9016
582.9625
589.7915
596.4392
596.6760
622.2384
643.4839
674.8694
677.3149
678.9902
679.4782
680.2294
695.2347
716.1266
717.5264
719.2370
719.7020
721.1659
722.2247
723.6653
737.8355
740.9501
742.4437
743.7229
744.9190
746.0759
747.2716
750.7144
751.0173
756.8975
759.0488
759.6308
761.1584
762.5551
762.9688
764.2517
764.8940
769.0383
769.3707
770.4834
771.1361
776.6929
785.8951
789.1738
792.2683
794.6730
795.0503
808.4251
810.8207
811.1633
841.6390
843.5969
843.9225
865.7035
904.3060
970.8800
974.8705
976.6632
982.5241
986.2006
986.4574
987.2960
990.2163
1000.4260
1061.7802
1077.6933
1082.6774
1094.0359
1100.1588
1103.5197
1123.4183
1125.5347
1130.8096
1131.2278
1132.5093
1188.7089
1204.6944
1205.2256
1212.9665
1214.8675
1218.0286
1218.0844
1237.5058
1238.4464
1244.0365
1245.9263
1246.8507
1266.3104
1274.1793
1277.5055
1282.0842
1282.1811
1297.8716
1300.3103
1305.9473
1321.4267
1327.4481
1329.4152
1335.0361
1336.3616
1337.3402
1337.4615
1339.7528
1343.0296
1358.8872
1363.9194
1371.0886
1371.6229
1372.5926
1373.5174
1374.9723
1381.2937
1427.3831
1454.9909
1458.5103
1459.4315
1462.7109
1463.0942
1464.4686
1465.2597
1467.6773
1469.7456
1474.0471
1474.6642
1510.0613
1527.4694
1530.6198
1540.8126
1543.6357
1553.9932
1560.9925
1566.3536
1572.3063
1592.0053
1597.6937
1607.8282
1609.3545
1611.0252
1615.0138
1615.9176
1616.3210
1618.6603
1619.7883
1620.9005
3144.7261
3156.0165
3174.5738
3181.7106
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.8460
1.5721
-0.0396
5.0948
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-423.6283
-383.8509
-380.9853
-12.3837
0.1974
-0.0523
Report data
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