GENERAL INFO
Title:
18
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/195065
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
von Wolff, Niklas
Formula:
C20H37N2OPRu
Calculation type:
Geometry optimization Minimum
Method(s):
RM06L - Grimme-D3
Temperature
388.150 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:
-1405.82146168
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1405.82146168
Eh
Zero-point correction
0.540654
Eh
Thermal correction to Energy
0.588256
Eh
Thermal correction to Enthalpy
0.589485
Eh
Thermal correction to Gibbs Free Energy
0.457825
Eh
Sum of electronic and zero-point Energies
-1405.280807
Eh
Sum of electronic and thermal Energies
-1405.233206
Eh
Sum of electronic and thermal Enthalpies
-1405.231977
Eh
Sum of electronic and thermal Free Energies
-1405.363636
Eh
IR spectrum
Selected frequency:
.... select ....
Base
51.5888
58.1487
64.2887
65.1090
83.7043
89.8640
118.9295
123.7946
132.8396
138.1229
159.0124
164.7450
181.6568
191.2338
199.5799
203.2116
219.4921
223.0247
225.7078
240.8893
257.6795
262.1994
267.3427
276.9527
281.1738
288.4153
293.7735
311.3562
316.1451
323.2762
330.1100
334.0966
345.2171
349.6746
377.7297
384.2583
397.2475
403.6326
413.7939
429.1913
437.9398
454.0745
462.1740
469.4280
490.9208
544.8806
552.5207
561.1560
569.8401
577.4940
590.1744
618.7216
648.6023
653.4273
659.1497
698.1746
735.9254
757.8052
781.0980
784.2391
799.0837
814.7666
821.9531
826.6383
830.4122
839.8227
847.1943
884.4898
917.8912
924.7385
951.2678
954.5054
958.4842
960.7478
968.8564
975.1404
981.2924
997.9118
1015.3325
1020.4989
1033.0238
1039.8854
1041.9664
1047.0087
1048.2076
1063.1408
1080.4408
1105.9079
1110.9252
1137.5913
1169.8905
1175.1688
1179.9299
1200.5940
1207.8705
1210.1216
1214.3180
1217.6798
1228.5982
1232.1450
1236.6892
1244.0717
1285.8038
1302.9508
1326.6627
1338.5913
1359.5508
1374.9844
1389.7320
1390.8365
1399.7092
1401.8645
1403.8040
1408.4963
1414.9929
1418.3704
1424.1601
1426.8340
1429.4973
1433.3349
1452.8568
1462.8378
1468.9854
1472.7730
1475.7997
1478.3378
1479.0062
1483.1105
1485.0818
1486.3553
1486.5337
1494.6722
1495.0024
1497.1877
1497.7831
1501.8699
1504.6786
1505.5317
1506.1983
1507.8228
1511.9735
1612.3022
1648.4615
1807.2513
1938.5286
3017.1075
3038.6147
3040.4397
3040.5705
3040.7495
3044.7027
3046.8713
3050.9438
3052.9089
3064.0628
3065.0565
3079.4883
3093.8353
3099.4330
3115.5774
3117.6017
3123.4680
3125.1244
3126.7299
3129.7760
3131.1538
3131.5459
3144.8545
3146.1763
3150.4547
3153.4700
3159.1777
3160.5184
3161.5505
3164.8215
3167.7526
3185.3583
3194.4064
3207.4265
3214.7786
Report data
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