GENERAL INFO
Title:
/GeomOpt_PBEPBE M72
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199940
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C33H41Cl2NRu
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:
-2340.85330655
Eh
Energy
Value
Units
HF
-2340.8533066
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.99390258
Eh
Energy
Value
Units
HF
-2349.9939026
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.99390258
Eh
Energy
Value
Units
HF
-2349.9939026
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.99384694
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2349.99384694
Eh
Zero-point correction
0.630432
Eh
Thermal correction to Energy
0.669561
Eh
Thermal correction to Enthalpy
0.670505
Eh
Thermal correction to Gibbs Free Energy
0.561522
Eh
Sum of electronic and zero-point Energies
-2349.363415
Eh
Sum of electronic and thermal Energies
-2349.324286
Eh
Sum of electronic and thermal Enthalpies
-2349.323342
Eh
Sum of electronic and thermal Free Energies
-2349.432325
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-149.3167
22.2043
30.1189
36.6530
39.4075
51.0542
58.2503
64.3014
74.4963
77.6173
90.6708
99.2991
104.9885
118.0264
129.9105
137.9669
142.2060
146.7197
151.0480
153.1775
164.1132
174.0394
175.5503
186.4458
190.2609
202.4435
205.7305
210.3369
228.3184
233.6695
240.6784
248.4147
250.2837
255.5356
266.0905
269.1273
270.2314
279.8502
282.3756
286.6917
298.2138
299.9894
320.0628
328.9658
334.8911
340.7727
360.5687
365.6604
398.5712
406.4240
408.4384
415.2399
429.1748
444.9752
461.3459
475.3685
495.1315
516.3972
520.6114
534.6836
552.8427
557.1461
560.1268
563.2260
572.2960
578.1952
593.9902
600.1297
610.3053
659.7711
687.7303
688.6153
690.4910
701.4495
722.3818
734.2363
755.2290
759.2751
768.8721
776.4520
781.2390
809.9559
822.6243
835.5227
846.4855
853.4514
866.9459
879.5075
883.3335
885.8790
894.4358
895.3665
898.7513
911.0203
918.2696
920.3373
922.2738
930.2193
937.3238
945.5816
946.7887
950.6070
958.7665
960.0338
964.7691
970.6237
970.7925
972.1371
974.8401
980.2957
982.0731
984.8305
986.7372
1001.1708
1022.2461
1024.3730
1025.0685
1032.7722
1058.8941
1067.8118
1070.2795
1084.7982
1094.3854
1106.2375
1124.7203
1125.3963
1128.8210
1139.9911
1142.9881
1148.1228
1152.3207
1152.8276
1166.9073
1178.6598
1180.1608
1186.7758
1198.4135
1211.2374
1226.5908
1238.0035
1244.3154
1245.1722
1265.8179
1280.7561
1281.7319
1286.5996
1290.0897
1317.7096
1319.7913
1320.0663
1326.2032
1332.4918
1337.7099
1338.3879
1338.7856
1341.8206
1365.2724
1367.2544
1368.9483
1376.2468
1384.3487
1385.3864
1387.8420
1391.4437
1392.9611
1396.6565
1396.9041
1398.3779
1403.5901
1408.2394
1413.3817
1414.5152
1417.9044
1423.0482
1423.1728
1424.7312
1434.0032
1440.2090
1446.7454
1459.1922
1474.3459
1571.2696
1584.1820
1589.8188
1592.6717
1594.9841
1605.4215
2195.2638
2715.7343
2769.6684
2896.2891
2927.7491
2945.1795
2947.1877
2949.8128
2950.9418
2951.7442
2955.2912
2959.4674
2970.3677
3018.0581
3024.2150
3028.3915
3031.1308
3033.1000
3035.1885
3037.2948
3052.4894
3052.9704
3062.3353
3062.5432
3062.9391
3063.7600
3065.3363
3069.3509
3070.7938
3071.3750
3071.4651
3072.0450
3075.1879
3078.4188
3079.4702
3087.5678
3088.2204
3089.4567
3109.1447
3114.3524
3117.5125
Report data
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