GENERAL INFO
Title:
5_tbu_solv
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5601
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Fernández, Víctor
Formula:
C 42 H 40 Ir 1 N 3 O 1 S 2
Calculation type:
Single point Structure
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Methanol
Eps= 32.613000
Eps(inf)= 1.765709
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2764.74471620
Eh
Zero-point correction
0.724982
Eh
Thermal correction to Energy
0.767735
Eh
Thermal correction to Enthalpy
0.768679
Eh
Thermal correction to Gibbs Free Energy
0.650629
Eh
Sum of electronic and zero-point Energies
-2764.019735
Eh
Sum of electronic and thermal Energies
-2763.976981
Eh
Sum of electronic and thermal Enthalpies
-2763.976037
Eh
Sum of electronic and thermal Free Energies
-2764.094087
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.1437
19.7828
29.4476
38.1713
40.8924
41.3116
53.6253
60.6755
76.5703
83.9079
88.7253
93.0303
96.0600
98.0770
101.9220
116.4949
126.4653
130.3047
133.0473
148.5927
158.1354
171.2450
178.2600
182.7820
190.5900
202.5343
207.4789
218.2296
228.3684
234.5781
243.7470
250.5651
253.4304
260.0100
274.6315
280.8152
296.1484
299.9968
336.6606
338.5219
350.0530
352.8259
358.1587
358.8531
371.3770
372.3449
379.7135
404.3197
405.6812
407.0358
408.1641
427.1528
429.4992
429.9602
435.0063
435.6931
448.1512
449.7574
461.7954
468.0936
471.0906
471.9202
476.2572
477.1155
478.3990
481.9527
483.5729
486.0330
525.3518
541.0262
542.9968
544.4018
546.7391
604.4825
606.9695
625.7935
625.8886
639.8383
641.9834
663.4117
669.9223
679.3072
683.2492
699.4136
700.6408
708.8877
716.9726
720.1338
733.0852
752.4939
756.4555
756.8827
758.8910
761.0622
773.7805
787.3807
797.0353
800.6161
801.7308
808.9049
818.5494
834.0499
838.3236
851.2971
865.9986
872.1037
903.2539
911.1656
925.1845
928.0185
960.6118
964.0225
964.9792
970.4354
973.7544
979.9789
981.6063
984.9700
993.2981
994.1890
1002.2166
1003.3846
1006.3133
1016.8347
1021.4926
1023.8463
1026.4215
1029.3552
1038.2589
1049.7135
1055.0159
1060.1370
1064.9894
1069.1395
1085.0332
1087.3071
1087.9129
1089.3294
1092.4523
1094.8285
1096.8313
1102.1940
1104.2354
1115.0912
1144.7643
1148.6457
1149.6266
1167.7990
1169.5986
1177.8483
1189.0338
1196.9390
1199.6361
1214.9323
1218.9339
1245.8834
1248.5414
1256.0166
1256.8571
1277.0694
1280.9917
1295.5872
1298.2803
1300.2559
1315.1791
1321.5118
1322.6553
1322.9180
1327.4332
1328.9635
1340.4217
1343.6042
1355.1837
1358.5432
1370.3587
1372.8737
1392.5726
1438.6868
1438.8728
1440.6803
1443.0747
1444.0221
1464.4843
1464.6080
1471.9128
1475.4383
1484.1112
1486.0559
1489.4138
1494.1830
1497.0547
1502.2289
1502.7861
1505.6226
1508.3346
1508.4736
1509.1144
1510.3812
1511.4416
1518.4613
1520.5960
1524.1763
1526.8439
1529.0656
1529.6284
1530.4985
1531.3046
1533.7202
1556.6692
1558.7196
1629.3088
1633.5285
1633.9976
1635.8965
1642.3381
1673.4586
1676.4428
1683.3623
1687.0882
1688.7115
1703.6523
2924.1798
2925.6317
2925.8977
2927.3993
2932.6552
2933.8215
2988.5463
2989.5799
2990.7290
2991.6972
2994.2845
2995.0887
2999.0134
3000.5725
3002.1887
3003.0959
3004.3848
3005.4126
3043.4602
3093.3896
3159.9253
3197.5580
3198.7833
3204.6604
3211.6632
3215.5388
3221.3888
3227.9677
3229.2866
3229.8556
3230.9099
3236.9384
3243.4188
3243.5852
3243.6362
3244.7384
3245.8970
3260.0611
3266.9692
3308.6192
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.2491
-4.7979
3.3861
7.8764
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-294.3611
-267.4970
-296.3673
12.0872
16.5121
-7.2659
Report data
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