GENERAL INFO
Title:
/GeomOpt_PBEPBE M50
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199962
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C26H35Cl2NRu
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:
-2072.24189937
Eh
Energy
Value
Units
HF
-2072.2418994
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.94197618
Eh
Energy
Value
Units
HF
-2079.9419762
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.94197618
Eh
Energy
Value
Units
HF
-2079.9419762
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.95263851
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.95263851
Eh
Zero-point correction
0.525099
Eh
Thermal correction to Energy
0.557786
Eh
Thermal correction to Enthalpy
0.558730
Eh
Thermal correction to Gibbs Free Energy
0.463495
Eh
Sum of electronic and zero-point Energies
-2079.427539
Eh
Sum of electronic and thermal Energies
-2079.394853
Eh
Sum of electronic and thermal Enthalpies
-2079.393909
Eh
Sum of electronic and thermal Free Energies
-2079.489143
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-385.7018
12.8404
40.0112
43.3237
58.1506
69.0373
71.7856
93.1881
103.5863
112.2073
122.4347
129.5135
134.7280
143.4103
148.2264
149.3401
157.5567
169.8856
176.9897
179.1151
191.8990
199.7281
218.1822
222.5665
226.7291
241.5666
261.2581
269.1737
272.2768
276.4926
279.5535
285.0968
291.3409
298.1873
300.2995
314.6188
331.4528
339.2866
346.0306
362.7057
375.9323
389.6641
398.2800
442.8020
451.3671
463.7535
475.9784
485.2408
511.6403
516.0492
532.8601
538.1752
572.0610
579.4371
594.6396
606.3726
615.0853
626.6779
666.4014
686.0575
699.7387
718.3685
738.2749
750.6144
757.1325
761.1302
768.0981
789.9064
798.9527
803.8728
836.7538
838.3368
857.9012
862.9148
886.6811
897.9286
900.0024
905.8797
908.7841
915.4711
937.2137
949.5852
958.1540
959.6654
962.1721
963.5392
965.5788
969.3448
975.8602
978.4347
979.4532
989.4671
1021.5477
1021.9368
1024.2328
1040.6581
1043.4735
1044.1149
1064.2545
1066.4837
1078.1294
1095.2616
1105.1566
1125.5363
1131.0177
1140.0399
1145.0559
1160.2773
1165.6871
1174.8099
1194.9437
1202.3971
1211.8033
1213.4957
1228.3138
1236.2573
1243.8569
1244.4766
1281.5368
1283.5101
1288.4271
1298.2524
1326.2725
1331.4828
1332.9213
1334.2483
1339.2553
1339.9996
1348.6413
1362.1949
1364.7299
1367.4511
1379.7762
1393.9774
1395.5179
1398.5988
1400.5408
1404.6033
1407.2731
1409.4641
1413.8207
1416.1435
1416.3801
1421.9247
1422.4869
1423.3320
1444.2750
1449.5696
1471.4981
1487.4977
1586.3204
1590.8256
1592.3060
1605.1300
2139.0391
2710.1064
2786.7425
2808.3471
2930.1485
2947.7833
2950.0436
2950.1288
2952.0810
2956.1106
2960.3012
2963.3178
2989.0444
3017.7825
3021.1431
3031.1740
3032.7734
3033.5214
3041.2347
3041.7240
3044.2750
3046.1570
3053.3795
3061.8901
3066.7961
3069.3914
3073.5669
3075.5721
3078.1194
3078.8986
3081.7440
3088.6352
3093.0630
3103.2295
3103.8350
Report data
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