GENERAL INFO
Title:
/GeomOpt_PBEPBE M78
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199934
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:
-2531.27087083
Eh
Energy
Value
Units
HF
-2531.2708708
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.40668671
Eh
Energy
Value
Units
HF
-2541.4066867
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.40668671
Eh
Energy
Value
Units
HF
-2541.4066867
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.49503844
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.49465575
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.49465575
Eh
Zero-point correction
0.680478
Eh
Thermal correction to Energy
0.722733
Eh
Thermal correction to Enthalpy
0.723677
Eh
Thermal correction to Gibbs Free Energy
0.607740
Eh
Sum of electronic and zero-point Energies
-2540.814178
Eh
Sum of electronic and thermal Energies
-2540.771923
Eh
Sum of electronic and thermal Enthalpies
-2540.770979
Eh
Sum of electronic and thermal Free Energies
-2540.886916
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-181.1524
23.7153
26.5182
32.1477
41.3259
48.2534
51.7819
59.2766
63.8967
67.9327
74.1950
90.6388
95.3329
100.0585
109.9284
114.7483
122.1071
128.4789
130.3255
139.4668
147.9825
156.2241
158.6828
161.8247
173.1451
178.9366
185.5610
194.7971
202.3489
210.0746
218.0263
229.9118
234.8211
237.8156
239.3556
248.4677
263.9163
275.1139
276.8613
278.4964
285.7073
288.9383
299.3372
306.9780
311.5026
330.6669
336.3489
339.7034
353.7902
372.7369
403.2890
405.4214
411.8612
413.3233
427.4621
431.5993
444.6373
456.6811
467.1811
472.8241
511.0265
512.4840
527.3028
531.9646
543.8276
551.9733
569.6789
582.7691
584.2491
603.3112
607.4659
608.2787
612.9559
625.0815
627.3845
660.3555
682.4932
685.7012
691.5666
691.6982
719.6965
742.4741
746.0817
752.2910
753.5447
755.8887
764.0984
782.8287
791.4120
791.6267
807.7675
815.3008
819.4919
820.0341
820.3673
831.5625
832.6783
858.9506
878.7280
880.5219
881.4551
886.1525
891.8162
895.6647
906.8186
907.6851
909.7593
944.1995
945.7263
948.1345
954.2620
956.6055
958.0104
965.3790
965.8811
967.5644
970.2125
971.1707
976.8859
981.4019
982.6014
983.4042
992.3372
1008.4572
1019.8726
1022.2683
1024.7515
1026.2256
1032.1654
1039.1066
1048.1624
1054.8602
1060.2017
1066.9959
1067.8879
1077.4077
1098.3580
1115.7867
1124.2186
1124.9822
1126.4381
1129.7166
1143.5484
1143.6753
1146.5016
1147.2179
1151.6177
1158.6717
1175.1635
1180.7389
1190.5823
1202.3562
1211.9704
1219.2771
1227.9802
1233.7994
1238.0894
1241.0563
1244.7281
1281.9820
1282.0930
1284.1492
1284.7913
1285.7877
1298.2143
1304.3237
1324.5470
1331.4609
1333.5758
1335.1419
1337.7931
1348.7176
1367.9763
1368.7434
1368.8125
1370.3343
1371.0229
1376.1751
1389.0457
1395.8389
1397.8007
1404.3867
1405.2392
1405.6909
1407.0551
1410.1201
1410.8264
1411.9565
1419.3211
1423.4510
1426.4210
1428.8314
1430.9006
1446.5230
1450.4611
1472.3508
1473.4777
1477.7651
1581.2519
1585.6922
1587.8585
1591.1419
1592.9397
1604.2280
1606.1686
1609.7353
2184.3545
2253.2636
2729.6300
2781.1901
2922.3619
2929.3076
2935.7165
2947.7932
2951.4920
2953.5621
2959.1339
2961.5906
3013.1284
3024.8823
3029.7403
3030.1128
3031.7920
3038.3537
3047.2793
3049.0593
3052.6423
3054.7627
3060.1424
3063.4470
3065.4222
3065.9855
3068.9641
3069.0083
3069.3892
3071.1380
3075.1098
3076.8838
3078.6663
3080.0279
3080.2084
3087.9542
3089.9081
3092.0501
3093.1377
3098.1836
3105.5094
3107.0112
3116.3487
Report data
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