GENERAL INFO
Title:
/GeomOpt_PBEPBE M80
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199932
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C38H43Cl2NRu
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
Frozen section
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:
-2531.08648768
Eh
Energy
Value
Units
HF
-2531.0864877
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.41185139
Eh
Energy
Value
Units
HF
-2541.4118514
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.41185139
Eh
Energy
Value
Units
HF
-2541.4118514
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.49745252
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.49726812
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.49726812
Eh
Zero-point correction
0.680312
Eh
Thermal correction to Energy
0.722740
Eh
Thermal correction to Enthalpy
0.723684
Eh
Thermal correction to Gibbs Free Energy
0.606820
Eh
Sum of electronic and zero-point Energies
-2540.816956
Eh
Sum of electronic and thermal Energies
-2540.774528
Eh
Sum of electronic and thermal Enthalpies
-2540.773584
Eh
Sum of electronic and thermal Free Energies
-2540.890448
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-133.1768
19.2026
26.0745
28.7277
39.3675
42.0411
48.0796
61.8307
63.2259
66.7675
79.7663
81.8708
92.9404
96.9286
105.8629
111.9510
120.4924
126.6770
130.8999
135.3926
142.6198
153.6619
156.5200
159.0677
171.9698
176.9892
183.0440
189.5225
194.7618
209.0701
220.6053
233.5869
235.7592
240.4726
243.1914
247.4692
267.7111
268.9081
272.8196
274.8714
289.1888
290.6869
294.8635
310.6327
311.9593
329.1186
336.0368
339.4865
351.8264
375.7868
396.4616
403.7999
407.0870
415.7178
425.9994
433.8080
443.9444
453.5554
466.4390
468.3982
511.9925
513.9145
525.3740
530.5410
539.9484
543.6110
560.0138
568.9152
582.0827
603.5240
606.0241
609.8122
610.0911
618.1697
628.3145
660.7178
685.1349
686.3454
690.8959
692.1335
719.8300
744.3508
747.2460
753.8463
754.6608
756.2483
764.7204
780.8155
787.1666
791.7649
809.4920
814.7795
819.5466
821.2017
821.7425
826.7517
830.2668
858.8416
876.6652
878.4129
880.2875
885.9840
892.1186
896.2095
905.4187
907.0686
911.5000
945.0980
947.0623
947.9893
952.5239
957.4492
959.3814
965.1806
968.5158
969.1779
970.9148
972.2113
975.2429
980.0599
980.1936
984.3658
991.9750
994.8071
1018.5140
1022.7399
1023.3123
1025.0376
1032.8720
1039.4924
1048.3347
1056.0434
1058.9468
1066.1180
1067.3214
1077.4067
1098.3729
1116.7813
1124.2470
1125.2107
1125.8564
1130.2937
1143.2362
1144.2730
1144.5185
1146.9302
1152.7398
1157.5566
1176.4608
1181.9540
1196.0073
1211.7892
1213.4772
1217.7570
1227.1961
1235.1368
1241.3668
1242.5178
1243.6435
1281.2608
1282.0078
1284.5091
1286.0668
1286.2916
1298.7016
1300.7173
1325.2361
1333.3967
1334.2475
1335.1062
1338.7023
1349.2235
1367.5448
1367.7325
1370.1413
1371.8611
1372.5653
1376.9623
1390.5291
1397.3347
1398.5914
1404.7843
1405.7432
1405.9019
1410.4580
1410.8215
1412.4378
1414.0717
1419.3778
1422.7641
1425.5455
1428.3968
1432.9171
1449.5975
1450.8456
1471.6090
1474.1288
1482.7904
1580.0041
1583.7597
1588.4535
1588.7109
1593.2917
1602.9607
1605.8295
1608.6157
2233.9137
2260.2270
2739.2175
2794.7360
2920.7613
2925.4985
2936.3526
2948.1135
2952.0562
2953.2152
2958.1105
2959.4164
3011.8746
3025.2278
3029.4495
3030.1413
3031.5000
3038.6209
3046.2148
3046.9309
3050.9943
3054.4535
3060.2202
3061.0096
3065.3788
3065.6732
3066.9321
3068.0909
3069.2281
3069.2962
3073.9818
3075.5226
3078.5560
3079.2637
3082.9549
3085.6151
3089.7693
3090.6448
3092.9082
3093.1443
3102.9890
3104.1024
3112.1895
Report data
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