GENERAL INFO
Title:
C85
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200551
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C16H29ClN2Ru
Calculation type:
Geometry optimization Minimum
Method(s):
RM06L - 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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1291.25180277
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1291.25180277
Eh
Zero-point correction
0.430899
Eh
Thermal correction to Energy
0.454732
Eh
Thermal correction to Enthalpy
0.455676
Eh
Thermal correction to Gibbs Free Energy
0.379223
Eh
Sum of electronic and zero-point Energies
-1290.820903
Eh
Sum of electronic and thermal Energies
-1290.797071
Eh
Sum of electronic and thermal Enthalpies
-1290.796127
Eh
Sum of electronic and thermal Free Energies
-1290.872580
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.8141
40.7543
78.2964
80.7352
94.7599
115.5742
131.5395
138.4382
148.7303
152.7380
158.0514
162.4646
170.5012
178.3772
188.1508
189.5218
199.7206
215.3998
230.6635
241.9076
243.3331
277.9219
280.2233
315.3851
320.9534
330.9456
338.3244
408.5989
410.4856
461.7945
474.8125
482.3760
489.0052
501.8321
514.1693
536.7347
539.1048
542.1585
545.9113
586.5428
598.7476
618.8101
622.4281
635.7152
789.7140
802.3144
805.0361
853.5958
867.7168
897.4461
935.0660
945.9740
950.9293
971.1462
1015.2604
1023.3834
1027.1583
1030.2725
1032.6936
1036.3825
1039.2118
1052.2941
1062.2733
1078.4113
1080.1420
1083.9912
1096.8214
1099.2894
1105.3027
1148.1436
1162.9922
1180.7924
1181.0498
1182.1918
1211.9459
1249.5188
1278.7424
1297.8872
1311.0591
1339.5542
1354.2403
1368.2613
1370.5246
1373.4677
1376.0396
1378.0863
1378.8864
1379.5161
1384.1612
1389.8755
1413.6168
1418.1525
1419.1712
1420.5737
1420.7921
1423.5061
1425.0725
1428.3631
1432.0142
1432.2873
1435.0856
1436.0333
1441.5546
1443.4906
1455.2335
1478.3822
1489.3353
1494.7557
1514.1728
1526.8644
1596.1521
1602.2933
2998.5245
3006.9492
3008.3308
3011.8423
3015.7062
3018.4204
3018.5923
3020.0772
3025.7162
3029.5490
3044.8078
3093.3930
3095.2682
3101.3897
3103.8407
3104.4775
3107.4100
3111.9177
3115.7450
3122.1381
3138.4038
3142.3611
3146.0322
3146.1780
3158.4300
3459.1541
3498.1873
3572.8638
3582.1629
Report data
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