GENERAL INFO
Title:
/GeomOpt_PBEPBE M32
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199980
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C26H35Cl2NRu
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:
-2079.91480439
Eh
Zero-point correction
0.525555
Eh
Thermal correction to Energy
0.557811
Eh
Thermal correction to Enthalpy
0.558755
Eh
Thermal correction to Gibbs Free Energy
0.464878
Eh
Sum of electronic and zero-point Energies
-2079.389249
Eh
Sum of electronic and thermal Energies
-2079.356993
Eh
Sum of electronic and thermal Enthalpies
-2079.356049
Eh
Sum of electronic and thermal Free Energies
-2079.449926
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-471.6270
25.4538
42.4116
43.0222
52.0139
63.1893
78.4336
80.3489
103.3066
110.5986
116.1429
122.9221
140.6385
142.1462
149.0652
158.4150
161.4836
173.8220
184.6254
191.1427
199.5846
213.2595
213.9417
227.9716
238.8141
242.5680
253.7234
266.3460
270.5269
276.1057
281.2431
299.5155
302.0391
305.4727
326.7346
335.9101
340.8402
345.9773
367.8151
370.9486
396.7225
413.7900
433.9358
439.5858
452.1973
473.0500
485.7334
490.5543
502.1162
519.0345
532.1416
567.8025
578.9442
596.0744
608.2328
615.6578
663.3572
677.4464
683.4550
695.5504
716.2333
737.3267
740.4768
751.8977
753.1246
757.4477
762.6328
766.7827
793.2225
825.7735
842.1699
859.3372
862.8143
866.7257
884.1663
892.0717
895.3754
899.8749
908.0961
915.3716
931.0391
948.0015
958.3512
960.6935
961.2558
965.0525
968.3006
968.7799
973.4395
976.9796
982.8676
990.5676
1019.9357
1025.6027
1040.8448
1041.2030
1042.7078
1044.8456
1062.9460
1064.8474
1078.7307
1096.3739
1104.2266
1125.2249
1132.8363
1139.2487
1144.6939
1148.2863
1159.8565
1168.7125
1193.6677
1201.5951
1209.4958
1226.5511
1234.1618
1244.5354
1246.0800
1278.6050
1279.7631
1282.9899
1292.4176
1299.9335
1326.3174
1329.7602
1333.6476
1335.0429
1339.3045
1344.6129
1349.2208
1363.5199
1368.2260
1373.8298
1378.3071
1382.3126
1387.2203
1393.5849
1397.4000
1399.7953
1404.6092
1405.6886
1409.5010
1412.5811
1413.4219
1415.6823
1421.1536
1421.8771
1424.9185
1448.7248
1454.3698
1470.7045
1585.7064
1587.3502
1589.9738
1605.1298
1720.0766
2727.1142
2790.1776
2901.0519
2922.1949
2941.8084
2949.3861
2951.3996
2953.7387
2954.8021
2959.5321
2973.3385
2986.2868
3012.9385
3021.1298
3030.0905
3030.4636
3033.7672
3037.8873
3041.2404
3046.4567
3049.8962
3065.2399
3066.4275
3070.1509
3071.6767
3074.2838
3076.8405
3077.4536
3081.3468
3087.1838
3097.4499
3101.0407
3110.5727
3113.0451
Report data
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