GENERAL INFO
Title:
/GeomOpt_PBEPBE M31
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199981
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C24H32Cl2N2Ru
Calculation type:
Single point Structure
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
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:
-2056.74014431
Eh
Zero-point correction
0.482366
Eh
Thermal correction to Energy
0.515680
Eh
Thermal correction to Enthalpy
0.516624
Eh
Thermal correction to Gibbs Free Energy
0.416355
Eh
Sum of electronic and zero-point Energies
-2056.257778
Eh
Sum of electronic and thermal Energies
-2056.224464
Eh
Sum of electronic and thermal Enthalpies
-2056.223520
Eh
Sum of electronic and thermal Free Energies
-2056.323790
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-93.8335
17.5261
23.8296
27.9666
36.2784
42.1303
52.0986
64.9399
73.5060
83.6958
90.9443
96.9559
99.5849
101.5293
116.1229
130.9870
138.5704
143.0271
144.9468
160.8239
169.0907
172.2754
184.7182
187.5414
196.6168
200.2378
225.9470
231.6020
245.6392
249.8442
264.2713
269.6133
276.1206
280.3299
289.4979
320.1959
327.7520
344.9748
354.2300
365.4173
376.1243
410.6660
434.9319
460.3679
493.9227
494.7374
506.7689
508.5191
515.4305
553.6220
560.3995
565.4878
570.7917
572.3538
579.8276
585.0590
597.4406
611.4546
704.9986
723.4779
733.3108
735.4708
752.1882
762.0865
836.6271
838.2806
857.2172
863.5582
863.9488
866.6889
884.9509
901.6414
921.5530
922.2544
927.9188
940.8685
944.6318
978.2796
979.8650
985.3478
990.4984
991.9100
994.6909
995.2364
996.8280
998.3003
1001.1019
1002.1265
1003.2545
1003.9221
1012.5793
1014.5712
1020.3588
1027.7235
1049.6532
1078.2639
1127.8351
1141.2714
1145.1945
1148.1328
1171.1075
1196.2909
1210.7599
1211.5202
1228.6335
1254.3355
1261.5573
1271.0371
1298.2788
1301.5032
1323.6282
1324.8729
1330.4597
1332.3552
1341.5462
1344.3105
1347.4712
1348.9579
1367.5121
1368.3893
1370.2374
1371.3345
1371.9596
1381.6250
1388.7352
1390.1311
1390.7886
1391.1094
1392.9217
1393.3951
1394.4213
1397.1105
1400.9633
1402.5144
1413.7826
1437.7659
1438.5085
1444.7501
1450.4411
1467.2328
1475.0364
1584.5629
1585.9190
1608.8622
1609.4436
1966.5970
2670.4933
2678.6341
2758.5205
2767.4392
2869.5032
2935.2431
2935.5374
2936.0240
2937.3070
2943.8487
2946.8763
2962.4718
2988.5408
3006.5907
3007.1008
3015.7940
3016.3325
3017.8847
3018.7838
3039.0075
3039.5485
3042.9291
3049.5443
3055.0601
3055.5181
3056.5013
3057.0791
3059.3318
3061.0837
3066.2792
3116.9405
Report data
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