GENERAL INFO
Title:
/GeomOpt_PBEPBE M28
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199984
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:
-1881.69581765
Eh
Energy
Value
Units
HF
-1881.6958177
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.40135196
Eh
Energy
Value
Units
HF
-1888.401352
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.40135196
Eh
Energy
Value
Units
HF
-1888.401352
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.43384446
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.43384446
Eh
Zero-point correction
0.474031
Eh
Thermal correction to Energy
0.504662
Eh
Thermal correction to Enthalpy
0.505606
Eh
Thermal correction to Gibbs Free Energy
0.416664
Eh
Sum of electronic and zero-point Energies
-1887.959813
Eh
Sum of electronic and thermal Energies
-1887.929183
Eh
Sum of electronic and thermal Enthalpies
-1887.928238
Eh
Sum of electronic and thermal Free Energies
-1888.017181
Eh
IR spectrum
Selected frequency:
.... select ....
Base
42.2122
47.3939
60.7592
66.0001
79.2383
101.3658
116.0766
122.6983
132.5190
134.5992
140.1796
145.4360
149.8223
161.1592
175.3996
182.4605
194.1360
199.7853
202.0838
207.4551
215.5979
225.2597
238.3183
239.0116
250.4197
253.7554
263.8681
266.6258
267.8836
275.8597
284.3305
288.6528
293.1580
308.2636
311.8966
326.3199
343.6576
361.1540
372.7578
397.4869
402.4917
410.6220
437.1761
449.6991
467.9926
476.6781
518.7884
549.3021
556.3713
566.3393
576.1115
580.5239
595.9814
666.8710
688.9134
721.9432
768.2060
769.1258
771.8237
778.3419
806.5852
820.4552
840.4162
847.3555
869.0317
885.1758
888.1002
894.0455
894.6402
899.1315
908.1864
909.7261
919.8237
920.6728
930.1931
931.1563
947.3233
952.4295
959.1044
965.0974
972.3150
976.2883
982.5067
999.7186
1025.8314
1055.5046
1084.7562
1092.8777
1100.1470
1128.7636
1143.4350
1151.9046
1157.8436
1160.4970
1180.9833
1199.4448
1208.4446
1227.4909
1234.6057
1241.7186
1248.4906
1265.2894
1281.1337
1289.1679
1291.1036
1320.1087
1321.0911
1327.2645
1331.4267
1338.3606
1339.9041
1341.6346
1344.4718
1363.7079
1364.2744
1378.1145
1380.3114
1383.7740
1387.3850
1389.8384
1391.9655
1395.6979
1397.6618
1402.7450
1407.0120
1410.1643
1412.0832
1417.6844
1424.3898
1430.7361
1448.5899
1453.6098
1499.0544
1591.3286
1593.0687
2710.1730
2772.4224
2933.3504
2934.2298
2938.1901
2944.7597
2946.7755
2951.9466
2953.5030
2958.4484
2967.7706
3002.1896
3007.3525
3009.2911
3017.2125
3022.1040
3027.4494
3031.1367
3032.4455
3043.1724
3050.3444
3055.5842
3059.2460
3063.1817
3065.3476
3065.6117
3075.8821
3081.5317
3084.1838
3088.3067
3093.4182
3098.1059
3116.2840
Report data
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