GENERAL INFO
Title:
2_tbu_solv
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5599
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Fernández, Víctor
Formula:
C 34 H 32 Ir 1 N 2 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:
1 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:
-2325.04668145
Eh
Zero-point correction
0.578604
Eh
Thermal correction to Energy
0.611903
Eh
Thermal correction to Enthalpy
0.612847
Eh
Thermal correction to Gibbs Free Energy
0.514564
Eh
Sum of electronic and zero-point Energies
-2324.468078
Eh
Sum of electronic and thermal Energies
-2324.434779
Eh
Sum of electronic and thermal Enthalpies
-2324.433835
Eh
Sum of electronic and thermal Free Energies
-2324.532117
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.0831
28.8559
30.9676
37.9425
42.9134
68.0441
77.6237
79.7841
81.5384
85.3861
96.1555
122.4292
128.3341
154.2708
161.2953
171.0708
178.6058
199.7296
206.0247
221.6448
233.1015
239.4182
247.8267
252.4859
274.3466
288.2925
300.9731
334.3277
337.9778
347.0665
349.5609
359.3961
361.6255
368.8236
369.0666
400.5967
402.1404
405.1757
416.7598
425.6856
427.0824
437.0342
443.9127
447.7976
454.8499
464.3517
467.7577
469.3806
471.6479
472.1020
478.7484
480.6283
481.1985
514.5492
532.7693
545.1417
545.7100
608.4780
614.4315
624.1087
626.2846
634.6780
637.5822
687.4285
691.6937
694.8025
698.3584
718.8478
720.4416
747.8577
749.2443
754.1148
755.8756
760.3871
773.8196
785.4205
788.3818
809.7206
816.6514
845.3087
849.2632
870.1922
877.5483
901.8193
904.9091
905.6042
912.9893
964.0381
969.0695
972.7520
972.8753
977.4106
978.9065
989.1876
991.6416
998.1696
1003.3530
1023.0332
1023.7892
1025.2454
1025.9129
1030.2841
1032.7497
1066.1635
1071.9830
1084.8677
1085.8048
1087.8340
1091.2750
1096.1858
1102.9480
1107.3975
1118.1956
1136.8912
1149.5960
1164.9597
1167.6243
1196.4046
1201.1425
1213.3562
1221.4073
1248.0074
1248.5351
1251.6654
1256.2210
1274.4387
1281.8246
1301.2998
1304.9313
1312.5026
1325.2551
1326.8128
1328.7245
1347.6890
1350.3508
1352.0370
1353.5543
1374.0503
1376.8264
1434.5187
1441.3991
1443.9584
1446.7146
1466.6355
1466.9554
1474.3167
1475.9547
1485.3179
1488.7475
1500.4864
1501.3811
1503.2735
1506.2695
1508.8570
1510.0740
1512.1735
1517.4108
1520.2564
1521.0334
1527.6554
1529.6747
1531.0340
1531.7014
1533.0886
1537.7841
1552.3599
1557.2293
1633.4914
1634.9803
1646.4708
1647.6317
1668.8504
1672.6072
1685.8793
1688.0049
2919.9276
2922.3976
2926.6012
2926.9485
2932.2794
2932.8521
2986.8371
2988.2871
2990.5030
2991.7605
2991.9652
2993.0920
2993.4105
2994.2447
3002.7831
3003.0704
3005.1135
3005.7578
3223.2068
3225.7069
3233.2893
3235.1540
3240.0346
3240.3714
3240.9091
3244.3763
3246.3357
3246.8582
3255.2805
3255.5248
3255.9281
3258.2193
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.4472
-3.0828
8.2975
10.3935
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-218.3476
-206.2430
-216.1993
29.3743
6.9117
1.9732
Report data
This HTML file