GENERAL INFO
Title:
/GeomOpt_PBEPBE M54
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199958
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C21H33Cl2NRu
Calculation type:
Geometry optimization Minimum
Method(s):
RHF RPBEPBE
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
UAHF
Solvent
Chloroform
Eps= 4.711300
Eps(inf)= 2.090627
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1881.71187954
Eh
Energy
Value
Units
HF
-1881.7118795
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.41714806
Eh
Energy
Value
Units
HF
-1888.4171481
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.41714806
Eh
Energy
Value
Units
HF
-1888.4171481
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.44779520
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.44779520
Eh
Zero-point correction
0.472350
Eh
Thermal correction to Energy
0.502227
Eh
Thermal correction to Enthalpy
0.503172
Eh
Thermal correction to Gibbs Free Energy
0.414589
Eh
Sum of electronic and zero-point Energies
-1887.975445
Eh
Sum of electronic and thermal Energies
-1887.945568
Eh
Sum of electronic and thermal Enthalpies
-1887.944624
Eh
Sum of electronic and thermal Free Energies
-1888.033206
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-371.5636
20.6203
37.5122
52.1033
74.7503
89.4309
96.2335
109.2603
116.8118
122.2118
127.2928
132.2730
144.9122
151.5704
162.2561
164.6436
168.6024
188.9771
201.4828
210.7557
217.4518
218.5082
235.4889
244.2549
251.6293
253.8894
259.1480
273.0581
276.2941
279.2434
284.1300
300.0295
300.2203
319.2713
329.4423
349.5703
361.0692
370.0520
386.7684
396.6147
402.4974
432.1348
467.1359
467.6644
478.0895
517.5179
530.9640
550.0445
560.3939
567.0194
577.0676
596.9540
632.7399
668.9068
686.7868
721.4129
764.7471
778.3934
787.9418
805.0891
811.8580
841.7469
847.4436
867.9550
884.7862
886.5158
895.3569
897.6496
909.0606
918.6975
921.9581
929.9327
938.7439
943.8478
951.0444
952.5392
958.7534
962.0040
970.0327
971.3367
975.2115
980.7583
998.7609
1025.0042
1034.3538
1054.0709
1088.2521
1092.2884
1102.9470
1128.8955
1143.3397
1152.0183
1158.9313
1164.6293
1184.7561
1198.4012
1208.1552
1210.7232
1228.2515
1238.3884
1243.3696
1273.9411
1279.6595
1287.3579
1320.4888
1320.7197
1326.6844
1328.2200
1338.5299
1339.6318
1340.1958
1341.4750
1347.0339
1366.0106
1381.5661
1383.9251
1386.0005
1387.9906
1389.5736
1392.3030
1394.8659
1398.3254
1399.8259
1403.4991
1405.1370
1410.1310
1411.3077
1416.2740
1421.7953
1430.5299
1450.5208
1456.4752
1483.2992
1593.6082
1595.3960
2136.6497
2713.9667
2773.9627
2806.7249
2938.9063
2943.9838
2946.9923
2948.6498
2951.6914
2953.3715
2955.3060
2957.6756
2961.7557
2983.8820
3019.2457
3024.3727
3025.8674
3029.1313
3030.1135
3032.7827
3038.5239
3043.9711
3049.6620
3053.3459
3058.2571
3062.7512
3064.7452
3070.7695
3075.1723
3075.9861
3087.2554
3087.7130
3088.2153
Report data
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