GENERAL INFO
Title:
/Gaussian 3
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/217050
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
von Wolff, Niklas
Formula:
C22H41N2O2PRu
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
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:
-1558.37361427
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1558.37361427
Eh
Zero-point correction
0.599163
Eh
Thermal correction to Energy
0.632836
Eh
Thermal correction to Enthalpy
0.633780
Eh
Thermal correction to Gibbs Free Energy
0.537610
Eh
Sum of electronic and zero-point Energies
-1557.774452
Eh
Sum of electronic and thermal Energies
-1557.740779
Eh
Sum of electronic and thermal Enthalpies
-1557.739834
Eh
Sum of electronic and thermal Free Energies
-1557.836004
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.0504
40.2696
49.5489
59.1323
64.1301
76.7916
81.0559
87.2785
94.1665
106.3809
112.8263
124.6422
135.6238
151.8088
161.8011
173.7413
178.9697
192.2723
196.3400
205.2045
210.0581
223.4856
228.9914
235.4670
238.1577
248.0591
250.8100
256.3703
264.5597
272.3154
275.6461
287.9150
293.2597
301.8478
319.0802
320.0538
328.0256
330.6813
344.0700
351.2443
360.9006
371.2225
377.1747
389.7114
403.8115
412.9498
413.9237
432.8378
458.9045
464.1620
488.6245
508.8745
521.0779
547.0031
552.5681
562.7462
576.0676
585.8839
596.1128
610.7110
646.2909
652.3038
729.8186
749.8801
774.4950
780.6928
786.1688
790.2188
797.5465
802.0449
822.9717
835.5815
839.8560
841.4085
860.3563
908.3941
914.1651
919.3735
945.0902
947.1510
952.9879
955.5541
959.7800
964.7010
974.7936
1004.8966
1009.3514
1022.0398
1022.6853
1027.0976
1030.7637
1035.9345
1047.7668
1052.7278
1088.3568
1089.4695
1103.5495
1106.3811
1139.4256
1158.4366
1163.9264
1164.5210
1174.1408
1175.7265
1185.1073
1191.0788
1198.3505
1200.3109
1216.4627
1229.2319
1233.7665
1240.7459
1242.1413
1281.0674
1286.6059
1303.9799
1319.3522
1336.3456
1353.4701
1353.7723
1358.1871
1360.7608
1366.4069
1370.8842
1374.4169
1375.3806
1377.8781
1386.2300
1388.5232
1391.7794
1396.9660
1399.1695
1402.4434
1407.1003
1421.4506
1427.5043
1427.7862
1429.2351
1430.6684
1432.9904
1437.3636
1438.0037
1439.8806
1443.0047
1443.6016
1447.5455
1447.7242
1452.1193
1453.5954
1455.5545
1458.6209
1460.8475
1462.6661
1465.7545
1479.1252
1485.8717
1507.7098
1635.6634
1661.0166
1963.0708
1974.3655
2803.9071
2827.6263
2973.5169
2989.4334
3007.1903
3021.1043
3021.6376
3024.9833
3029.7346
3033.1755
3040.2682
3040.7155
3042.0137
3045.6405
3075.4213
3085.6125
3097.1084
3107.1858
3113.3180
3117.2951
3119.0012
3121.6112
3126.1427
3130.1542
3132.0774
3137.1887
3138.0939
3138.8951
3152.3232
3153.4736
3155.8628
3156.9534
3157.5617
3158.8787
3159.4076
3171.6776
3185.3446
3187.5104
3202.4068
3208.6627
Report data
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