GENERAL INFO
Title:
RhI-HCp_EMIM
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199507
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Solé-Daura, Albert
Formula:
C26H35N4Rh
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
2 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
UFF
Solvent
Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1339.82312061
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1339.82312061
Eh
Zero-point correction
0.574082
Eh
Thermal correction to Energy
0.606432
Eh
Thermal correction to Enthalpy
0.607377
Eh
Thermal correction to Gibbs Free Energy
0.511261
Eh
Sum of electronic and zero-point Energies
-1339.249039
Eh
Sum of electronic and thermal Energies
-1339.216688
Eh
Sum of electronic and thermal Enthalpies
-1339.215744
Eh
Sum of electronic and thermal Free Energies
-1339.311860
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.1167
28.2994
36.2584
45.2179
61.3022
72.3372
83.3776
85.3497
94.6184
99.2167
104.7198
118.0287
124.0327
132.1311
136.7685
152.4173
155.6783
159.0635
164.1214
172.3733
184.1038
194.7274
197.9565
214.8765
222.0871
223.2053
225.3369
250.5173
257.5005
264.1677
268.7253
278.8048
296.1055
310.0794
320.8317
337.2069
346.2192
365.6715
405.2079
426.7427
431.7232
437.2725
444.0871
455.7782
471.4529
483.0718
514.0369
544.6824
548.9523
572.8162
616.1577
620.5485
647.6789
652.1372
656.1338
669.7001
674.5829
677.4787
686.7533
729.4761
758.5357
764.8753
773.1279
782.4871
787.6280
790.1624
822.2293
838.4410
849.9338
894.7933
897.5651
923.6055
929.2814
949.5474
979.3044
982.5430
1007.9572
1013.3531
1030.7264
1036.4646
1043.6680
1046.0855
1049.1722
1050.5238
1054.6336
1056.6523
1059.5650
1060.1216
1070.8092
1071.9513
1075.7566
1100.0168
1105.0840
1114.5107
1117.5622
1123.9379
1129.7670
1140.8928
1143.3725
1149.1349
1155.2308
1162.2889
1163.2992
1169.2779
1193.7813
1206.5360
1211.8294
1224.8708
1268.1090
1290.5558
1317.4461
1320.6384
1337.0319
1343.6044
1356.0251
1360.7419
1364.1321
1375.1036
1401.9678
1406.0248
1409.3197
1414.4805
1429.3188
1433.8588
1436.4022
1438.6390
1448.7622
1456.1777
1473.3724
1479.0347
1482.2997
1484.3395
1486.1390
1491.2280
1491.8096
1492.2029
1498.8582
1500.1470
1501.2312
1501.4748
1502.9258
1504.6935
1509.6037
1511.2952
1518.6615
1522.0086
1527.4064
1528.6357
1557.0499
1558.9749
1583.9411
1644.1604
1654.4988
1656.9591
1666.4355
1688.5203
1695.0676
3063.3648
3063.8386
3064.4920
3072.1383
3073.1490
3077.0983
3084.5844
3113.7632
3130.7698
3132.5943
3133.2431
3150.2293
3151.3195
3153.7455
3155.3500
3164.0347
3166.4556
3170.2246
3174.7771
3176.2538
3180.1505
3195.0430
3213.0166
3227.3623
3248.1355
3249.1054
3262.0844
3264.2687
3267.7889
3274.6326
3278.1187
3281.5775
3327.0564
3344.4010
3350.3620
Report data
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