GENERAL INFO
Title:
5_tbu_gas
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5610
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Fernández, Víctor
Formula:
C 42 H 40 Ir 1 N 3 O 1 S 2
Calculation type:
Geometry optimization Minimum
Method(s):
ONIOM wB97XD UFF - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1 0 1 0 1
QM/MM section
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2450.25305126
Eh
low model
0.376388238223
Eh
high model
-2450.253051255112
Eh
low real
0.399030860007
Eh
Oniom : Extrapolated energy
-2450.230408633329
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7103
-2.7512
2.3225
4.5065
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-251.5455
-231.0885
-256.6507
7.7660
8.3249
-3.6254
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2450.25305125
Eh
low model
0.376388238224
Eh
high model
-2450.253051254362
Eh
low real
0.399030860007
Eh
Oniom : Extrapolated energy
-2450.230408632579
Eh
Zero-point correction
0.734801
Eh
Thermal correction to Energy
0.776710
Eh
Thermal correction to Enthalpy
0.777654
Eh
Thermal correction to Gibbs Free Energy
0.659758
Eh
Sum of electronic and zero-point Energies
-2449.495608
Eh
Sum of electronic and thermal Energies
-2449.453699
Eh
Sum of electronic and thermal Enthalpies
-2449.452755
Eh
Sum of electronic and thermal Free Energies
-2449.570651
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.2628
17.0403
21.8327
27.0602
39.4695
41.5887
50.1842
54.8330
58.7262
64.0856
79.9024
84.1587
85.8274
93.7734
105.4690
124.0842
124.3935
127.7603
144.2072
153.7259
164.8729
174.1287
182.7416
187.8360
199.1337
208.1810
212.1433
226.7392
235.0109
242.1324
251.8758
255.8042
261.7961
278.1065
292.2502
293.3704
294.5525
300.0139
308.5245
314.3101
319.6528
323.5866
354.4273
356.3842
367.1532
368.8659
373.4828
410.3755
412.7482
413.3443
416.6906
436.8606
454.9230
456.1701
457.9341
459.9883
460.6849
464.9783
469.6224
481.6567
501.7537
507.4994
516.5890
518.1081
528.6987
540.9377
545.0274
552.7034
553.8481
558.1144
559.4130
610.0407
611.6044
617.1964
619.7528
647.0309
650.0500
663.7339
669.9961
681.4698
685.0532
711.1376
712.3422
713.7440
714.8761
715.4916
733.7117
736.7609
741.7642
762.6107
772.8797
774.2268
776.5243
776.7214
779.2245
786.2241
797.6834
800.3242
815.7327
820.9627
833.2606
835.9746
846.2817
863.4022
901.9359
906.9999
918.3927
937.2980
937.8516
942.6482
974.8232
983.5856
997.0487
998.7142
1007.7642
1009.0595
1010.0010
1012.7159
1014.6408
1024.5159
1031.1954
1032.8706
1036.2848
1036.9949
1055.0023
1062.1501
1066.6124
1069.1558
1070.8320
1071.3913
1071.7926
1073.5494
1087.0185
1091.0311
1096.6751
1107.1244
1115.5728
1124.2402
1137.7631
1140.6785
1144.0703
1155.4901
1155.8551
1170.9761
1172.3237
1173.0910
1173.6998
1181.1353
1197.2591
1199.9916
1203.9529
1204.6742
1208.6617
1288.0371
1291.2383
1293.4687
1296.5035
1304.1981
1307.0577
1311.7825
1320.3007
1328.8379
1336.7269
1338.1704
1346.8604
1347.4547
1362.0529
1366.6807
1401.0422
1403.4154
1406.6180
1409.6103
1410.1042
1422.2329
1424.0817
1452.1431
1456.8773
1457.9979
1465.0322
1465.0550
1480.3989
1482.0178
1484.5746
1486.1226
1493.0219
1493.5661
1493.9434
1502.5293
1507.3639
1517.7930
1518.2603
1518.3876
1520.7391
1521.3014
1524.9968
1525.4036
1528.6250
1531.1198
1547.3567
1552.0690
1576.2749
1580.5557
1594.5583
1595.5681
1630.4149
1635.4442
1643.6571
1644.8709
1645.0801
1664.2134
1664.6922
1675.8124
1679.3174
1686.7562
1692.5177
1692.9467
1704.7784
1705.6873
1709.7719
1754.2580
1754.6816
2838.5046
2838.9969
2841.0429
2841.3793
2841.3899
2842.0488
2943.3800
2943.4903
2944.4813
2945.0392
2945.3412
2945.5013
2950.0715
2950.1134
2950.9641
2950.9648
2951.4749
2953.5755
3040.9376
3088.1639
3163.1218
3190.0502
3197.9075
3201.1571
3201.5001
3207.7663
3217.9287
3219.9052
3223.6153
3223.6752
3225.6663
3225.7432
3235.5485
3237.1671
3238.4179
3238.5878
3241.7208
3251.4975
3262.0951
3302.1494
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7656
-2.6091
2.0036
4.2977
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-252.4456
-231.8387
-257.0999
7.7423
9.0057
-4.9850
Report data
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