GENERAL INFO
Title:
/Gaussian 7
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/217046
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
von Wolff, Niklas
Formula:
C20H36N2OPRu
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:
1 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:
-1403.93308966
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1403.93308966
Eh
Zero-point correction
0.530883
Eh
Thermal correction to Energy
0.560112
Eh
Thermal correction to Enthalpy
0.561056
Eh
Thermal correction to Gibbs Free Energy
0.474386
Eh
Sum of electronic and zero-point Energies
-1403.402207
Eh
Sum of electronic and thermal Energies
-1403.372978
Eh
Sum of electronic and thermal Enthalpies
-1403.372033
Eh
Sum of electronic and thermal Free Energies
-1403.458704
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.8263
38.0371
61.0671
82.1237
87.5937
89.9942
98.7454
106.9864
110.5425
114.3164
117.1067
134.4356
160.8463
180.9638
194.2964
208.2859
213.5922
225.9958
230.9715
233.8514
239.8206
251.2430
253.9700
265.1808
271.8921
277.7659
295.2455
298.7034
305.7199
311.7597
317.8730
322.7654
341.5731
359.5416
373.0688
388.2950
391.9284
394.9258
408.5567
434.0700
442.6921
455.9332
467.7629
469.3032
483.1661
532.7672
544.4253
561.8796
582.2579
590.0406
608.8610
612.1315
642.7430
651.4200
690.0637
738.8079
750.5820
781.7934
783.9069
790.4950
805.5882
824.2884
836.1627
837.5612
844.3242
848.2779
918.3189
928.0016
943.9207
946.8066
949.8251
950.4901
953.0573
960.8703
985.2773
1002.5923
1014.7969
1017.6233
1018.4706
1022.1614
1026.4389
1034.4600
1051.3205
1070.8511
1086.5439
1105.5660
1106.6231
1135.0824
1148.6555
1162.4988
1172.0581
1184.3066
1188.9774
1192.0782
1209.0681
1218.3968
1232.0050
1235.8431
1237.2371
1239.2814
1281.0008
1306.4308
1324.9469
1349.1995
1359.1407
1363.3704
1365.1415
1370.7105
1371.1779
1371.7013
1373.7601
1387.1667
1388.9976
1389.9187
1395.0195
1396.9170
1405.3673
1422.9860
1425.2312
1425.9373
1428.2058
1429.5263
1433.8273
1435.1989
1437.3502
1439.5414
1442.9247
1444.3986
1449.8880
1450.0236
1451.8381
1455.3150
1456.2035
1457.0428
1461.1554
1466.5233
1472.5009
1511.7049
1635.0922
1667.5276
1997.4534
2175.5636
3013.4345
3019.7524
3025.9892
3028.2276
3032.0727
3033.3352
3036.7393
3039.2207
3042.7693
3054.3971
3054.9165
3057.9323
3098.0801
3103.0448
3110.7073
3120.4160
3126.4159
3129.7777
3130.0124
3136.2665
3137.4435
3138.9805
3143.1724
3150.1245
3153.6636
3158.3584
3164.2566
3164.7392
3165.3702
3172.2173
3173.6967
3177.4508
3192.2613
3208.2212
3212.9336
Report data
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