GENERAL INFO
Title:
/Gaussian 4
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/217049
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
von Wolff, Niklas
Formula:
C20H37N2OPRu
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:
-1404.63332450
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1404.63332450
Eh
Zero-point correction
0.537571
Eh
Thermal correction to Energy
0.566243
Eh
Thermal correction to Enthalpy
0.567187
Eh
Thermal correction to Gibbs Free Energy
0.483213
Eh
Sum of electronic and zero-point Energies
-1404.095754
Eh
Sum of electronic and thermal Energies
-1404.067082
Eh
Sum of electronic and thermal Enthalpies
-1404.066138
Eh
Sum of electronic and thermal Free Energies
-1404.150111
Eh
IR spectrum
Selected frequency:
.... select ....
Base
53.1395
62.9582
66.3603
70.0301
87.5759
93.0269
119.9966
125.8394
133.4492
139.0824
165.0275
165.4693
186.3621
196.0476
204.6453
211.3281
222.7950
224.8844
227.5188
242.0978
258.6755
260.6048
267.7683
278.8868
282.3353
290.1886
301.7441
316.7936
323.2390
329.6513
335.8242
340.8113
349.0271
354.7693
379.8757
384.7205
401.4362
406.9534
413.8089
431.1513
441.3564
455.5002
464.9820
471.5461
490.1928
547.2178
553.3501
559.9486
573.2515
577.3152
591.4963
619.6200
647.9103
653.3588
672.9949
710.5844
734.2961
755.8181
776.2296
783.4499
790.6227
808.8369
819.1374
830.6755
837.1743
840.2767
841.4121
884.7281
913.5260
923.8591
943.8614
945.0412
948.2135
951.9945
955.5257
958.5506
986.1653
998.7873
1006.2928
1018.2264
1020.7086
1024.4205
1028.3897
1030.1023
1047.1429
1069.3042
1088.2745
1098.9966
1101.9419
1138.0990
1152.4252
1158.6556
1167.5911
1182.2632
1189.8862
1191.9776
1204.8101
1215.9257
1227.9121
1232.0056
1234.8349
1236.7163
1273.2138
1303.0588
1321.8462
1348.1038
1351.2796
1358.6866
1359.0767
1367.4627
1370.0750
1371.1413
1375.3016
1384.8698
1386.4038
1388.9119
1396.2361
1397.0274
1406.7402
1413.9927
1419.2243
1426.0856
1427.5222
1429.9470
1430.8554
1434.5849
1436.6065
1437.5281
1438.1544
1441.0804
1447.6941
1449.1651
1450.3985
1451.6984
1452.8437
1458.2428
1460.6528
1461.8835
1462.8195
1464.9722
1511.2613
1633.1305
1665.0163
1806.7399
1963.6131
3004.2700
3023.5285
3025.6521
3026.7994
3027.5554
3030.3625
3032.5022
3039.1973
3042.7664
3049.4333
3050.3468
3069.9773
3094.3482
3097.9858
3118.4985
3122.2267
3128.5905
3131.5031
3132.8539
3133.0243
3135.1008
3137.2684
3147.2200
3155.3869
3157.6127
3159.4720
3164.7450
3165.1617
3165.4816
3167.8476
3175.7176
3186.9738
3191.5871
3201.2328
3207.3630
Report data
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