GENERAL INFO
Title:
/GeomOpt_PBEPBE M67
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199945
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C36H40Cl2N2Ru
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:
-2508.35741252
Eh
Energy
Value
Units
HF
-2508.3574125
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2518.30417603
Eh
Energy
Value
Units
HF
-2518.304176
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2518.30417603
Eh
Energy
Value
Units
HF
-2518.304176
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2518.31649981
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2518.31647284
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2518.31647284
Eh
Zero-point correction
0.639128
Eh
Thermal correction to Energy
0.682179
Eh
Thermal correction to Enthalpy
0.683123
Eh
Thermal correction to Gibbs Free Energy
0.562050
Eh
Sum of electronic and zero-point Energies
-2517.677345
Eh
Sum of electronic and thermal Energies
-2517.634294
Eh
Sum of electronic and thermal Enthalpies
-2517.633350
Eh
Sum of electronic and thermal Free Energies
-2517.754423
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-182.0496
16.9329
24.6971
31.3667
35.3344
36.5517
38.0510
44.2422
52.4150
57.3577
65.4040
68.3307
74.1240
83.8556
84.2547
101.6535
107.3495
112.8488
116.9877
123.7122
129.2219
133.0006
134.3554
138.7918
144.6215
149.5905
153.3172
163.9428
170.5811
173.3830
183.1933
203.7342
214.5140
217.3946
233.8690
240.3194
243.8534
250.3790
253.3776
265.2690
269.6573
270.7763
271.7810
283.7031
293.5478
297.4315
321.8603
332.0332
339.0252
347.8636
366.9757
389.4752
407.4584
411.0632
450.5529
461.9857
491.4365
494.4256
497.2771
511.8210
512.9502
523.5429
538.5462
552.8425
562.2740
562.7666
563.7250
569.7687
573.8928
580.3024
584.6755
586.0673
601.1001
602.3671
607.8468
611.7503
683.6050
689.7662
704.4350
725.6907
732.2505
740.4141
753.1386
761.8355
770.2441
777.0072
823.9804
834.4319
836.8543
839.0091
845.9374
865.0187
867.6003
879.7312
896.0488
900.9199
908.5299
920.0278
921.7837
922.5035
941.7663
942.9970
946.5751
948.1986
950.2605
961.0182
971.0572
976.1613
978.3465
982.2187
984.1902
991.8255
992.0254
995.2429
996.4757
999.9927
1002.4874
1003.5628
1005.0319
1007.4994
1008.9976
1012.8179
1016.7355
1017.8791
1023.1105
1024.1149
1025.6321
1028.3840
1050.1223
1066.9516
1069.3782
1124.3597
1124.6360
1128.3020
1133.4336
1142.7428
1146.9701
1147.6765
1152.2705
1168.8698
1177.0263
1187.6245
1200.7037
1209.6646
1211.0320
1229.5034
1243.1395
1256.5350
1271.5267
1278.9034
1289.7534
1298.8926
1303.3431
1312.3795
1328.2695
1329.3504
1330.8204
1334.7460
1344.1150
1344.6615
1348.1430
1350.2976
1367.6738
1368.7988
1369.3397
1371.1842
1372.4431
1373.6796
1385.0569
1389.5827
1391.4050
1391.6850
1392.2391
1392.9543
1393.9213
1395.5479
1398.8642
1403.4354
1405.9359
1419.7825
1423.8818
1431.6032
1437.0041
1441.7262
1455.2310
1460.5829
1470.6407
1473.6924
1477.2161
1572.8784
1581.8707
1584.7406
1585.2810
1595.9095
1604.8683
1608.5752
1608.6249
2209.9833
2679.3358
2684.2772
2738.7874
2751.8839
2890.3660
2935.9665
2937.4072
2937.6079
2939.7165
2940.2486
2943.2260
2966.9703
3007.3316
3007.8217
3013.3509
3014.0492
3019.4663
3019.6137
3038.3203
3039.9929
3040.1638
3043.5176
3044.7324
3055.5505
3056.6139
3057.0010
3061.5892
3061.8288
3063.6400
3066.6168
3068.8325
3070.9045
3077.5712
3079.4017
3084.1663
3087.1719
3089.4470
3110.0540
3123.9861
Report data
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