GENERAL INFO
Title:
C04
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200632
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C20H36ClN2OPRu
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:
-1864.18605547
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1864.18605547
Eh
Zero-point correction
0.532146
Eh
Thermal correction to Energy
0.562886
Eh
Thermal correction to Enthalpy
0.563831
Eh
Thermal correction to Gibbs Free Energy
0.474550
Eh
Sum of electronic and zero-point Energies
-1863.653909
Eh
Sum of electronic and thermal Energies
-1863.623169
Eh
Sum of electronic and thermal Enthalpies
-1863.622225
Eh
Sum of electronic and thermal Free Energies
-1863.711505
Eh
IR spectrum
Selected frequency:
.... select ....
Base
40.2798
50.1454
61.7873
67.8850
79.5036
91.0815
99.8563
106.4912
110.6865
122.6579
142.9481
150.9625
160.5831
166.3413
177.8248
183.0532
186.6744
199.0645
212.7971
219.2400
225.1266
231.9415
243.0424
248.1040
251.4414
254.2060
261.1549
269.0023
277.6377
288.9118
303.2270
316.8102
323.6058
333.4159
346.9826
357.2732
363.9765
376.4673
387.2638
390.4654
399.8633
412.4602
418.4150
433.0512
457.7758
462.8318
489.9641
521.2081
542.9672
550.7243
561.3191
567.3436
581.5241
596.0424
607.6039
645.0941
651.7297
730.8425
753.0576
765.6295
776.8876
782.4392
790.9243
800.1727
822.9834
835.0175
838.0581
838.1758
911.9067
920.9508
932.8816
943.9339
949.5924
951.1332
953.6591
956.0491
957.1021
982.1730
1003.8146
1010.5650
1017.6736
1020.8351
1026.2168
1029.3011
1030.6717
1048.5061
1054.4387
1088.4192
1102.5120
1107.8359
1139.1369
1156.4595
1162.6110
1168.2175
1182.8543
1189.8642
1192.6178
1198.7628
1216.2465
1227.7022
1232.2774
1238.4685
1242.3433
1280.8225
1304.0689
1316.9871
1345.3556
1353.2628
1357.8829
1363.7623
1364.2563
1370.2866
1371.6186
1375.5934
1387.8795
1389.8928
1391.5514
1396.4302
1396.8279
1405.0370
1407.9645
1424.6710
1428.1975
1429.9717
1431.8056
1432.3403
1435.2298
1437.6079
1438.2581
1445.5004
1447.6954
1448.5943
1450.5988
1451.5359
1455.6699
1457.3461
1457.8384
1462.2837
1463.6991
1468.7760
1509.2429
1635.9172
1663.6526
1981.8540
2041.2708
2998.1787
3018.2086
3021.2544
3024.6128
3027.3652
3028.2041
3031.8050
3041.7274
3042.0438
3043.7114
3048.6402
3069.6898
3088.5218
3096.3515
3122.1632
3124.5152
3126.2112
3130.8955
3131.8573
3132.8405
3135.8790
3136.9948
3146.7846
3152.9825
3156.0046
3158.2755
3158.7777
3160.7201
3163.8960
3165.5779
3166.5857
3187.9423
3195.1183
3202.0979
3208.0272
Report data
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