GENERAL INFO
Title:
/C60ACET/OPTFREQ A6P_56
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/909
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:
-3011.75112345
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.0904
1.4949
-0.0875
4.3558
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-420.3994
-384.0737
-381.9452
-12.5697
0.3660
-0.0378
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3011.75112345
Eh
Zero-point correction
0.441544
Eh
Thermal correction to Energy
0.470426
Eh
Thermal correction to Enthalpy
0.471370
Eh
Thermal correction to Gibbs Free Energy
0.387649
Eh
Sum of electronic and zero-point Energies
-3011.309579
Eh
Sum of electronic and thermal Energies
-3011.280698
Eh
Sum of electronic and thermal Enthalpies
-3011.279753
Eh
Sum of electronic and thermal Free Energies
-3011.363475
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.1061
44.3782
50.8373
95.2512
118.1621
130.1721
142.4689
172.0889
261.9697
262.5320
266.2849
267.5640
282.4315
292.2711
341.7609
345.5401
346.4097
350.8335
354.3937
358.4015
365.2808
374.9225
387.4850
404.4254
407.5880
408.4934
413.1104
415.2606
432.5103
433.9942
434.6758
435.4269
444.5849
484.1846
486.7257
488.5134
495.5167
495.8090
505.6734
518.6237
532.4652
534.0177
534.7211
535.4404
539.2740
540.6483
540.9228
547.3272
563.1015
566.2783
568.5412
569.9011
571.6044
573.6207
576.6348
577.9041
582.1558
582.3622
590.0155
597.4676
599.0639
618.9644
633.7565
675.9463
677.7550
679.9382
680.9625
681.4045
713.2205
717.3803
718.6307
720.7387
721.4312
721.9883
724.3464
724.4881
731.7233
741.8302
744.5636
746.3651
746.5959
747.5106
748.0310
749.7448
754.0187
757.8609
760.7878
761.5441
761.9911
762.2126
762.4443
764.2846
768.0309
768.6861
769.1905
770.8319
773.2454
781.0661
782.9727
792.7520
794.8123
795.8558
796.5706
810.0472
810.3593
810.9264
841.2200
842.7096
844.7606
860.4731
902.5761
970.1633
977.0679
980.2552
984.4742
987.2901
987.7876
989.2796
993.1075
996.7217
1057.9546
1074.4628
1100.6444
1101.9177
1102.3427
1105.6344
1117.6765
1125.1313
1128.4221
1131.7586
1133.5974
1196.4041
1205.8953
1207.4843
1213.3814
1213.8358
1217.5136
1218.9659
1225.4114
1235.9546
1246.1743
1246.8625
1247.9930
1271.3021
1272.7580
1275.6268
1276.8592
1286.7839
1300.2869
1301.9723
1305.4420
1324.0696
1325.3441
1327.8312
1335.7019
1335.8494
1337.5409
1338.1539
1340.6279
1345.8430
1366.5265
1366.9097
1368.8933
1372.9996
1373.5126
1374.1727
1377.6044
1379.9299
1403.8017
1450.3787
1459.2209
1460.0204
1461.9015
1462.1766
1465.9679
1466.4632
1468.1422
1469.1155
1470.2269
1470.3998
1508.9474
1526.5090
1539.4423
1540.9182
1548.2683
1562.7356
1572.6099
1573.5971
1578.4496
1596.7285
1607.6669
1608.5677
1609.3618
1612.1065
1615.6075
1617.6108
1618.4348
1619.8880
1622.9524
1626.2270
3146.7587
3158.4407
3177.7721
3184.2581
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.0904
1.4949
-0.0876
4.3559
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-420.3995
-384.0737
-381.9453
-12.5697
0.3660
-0.0379
Report data
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