GENERAL INFO
Title:
/GeomOpt_PBEPBE M66
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199946
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C21H33Cl2NRu
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:
-1881.77293257
Eh
Energy
Value
Units
HF
-1881.7729326
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.47161384
Eh
Energy
Value
Units
HF
-1888.4716138
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.47161384
Eh
Energy
Value
Units
HF
-1888.4716138
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.48229779
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.48229779
Eh
Zero-point correction
0.477323
Eh
Thermal correction to Energy
0.507478
Eh
Thermal correction to Enthalpy
0.508423
Eh
Thermal correction to Gibbs Free Energy
0.420382
Eh
Sum of electronic and zero-point Energies
-1888.004975
Eh
Sum of electronic and thermal Energies
-1887.974819
Eh
Sum of electronic and thermal Enthalpies
-1887.973875
Eh
Sum of electronic and thermal Free Energies
-1888.061916
Eh
IR spectrum
Selected frequency:
.... select ....
Base
49.2642
57.5826
64.6261
74.3032
91.8711
95.0701
100.3360
113.5115
122.9503
127.7843
137.8253
140.9433
148.9982
161.9118
168.0758
179.0000
186.5300
195.3188
202.9202
210.0072
212.9824
222.1646
227.9895
232.1307
232.9766
251.7578
260.7740
266.9774
275.4809
288.4351
301.5769
306.0417
314.7774
323.7058
329.6753
338.2385
362.9567
373.4029
394.4069
395.0229
413.2503
439.5957
468.4279
469.4121
486.9429
513.8374
516.1852
551.1395
553.7562
560.4895
575.7885
598.3932
631.7863
699.2839
724.2959
770.9120
776.2818
789.1863
806.1328
844.1220
847.4242
855.8580
863.1925
884.7151
886.0066
894.5609
902.0579
906.2653
912.8319
917.9803
921.9622
933.4222
947.7244
952.0569
956.0225
959.5118
965.6493
972.8344
975.9489
983.1157
997.0141
1006.7786
1024.2714
1055.8808
1091.1693
1096.4670
1098.8966
1130.8550
1134.6686
1144.2648
1158.3380
1162.1495
1179.2501
1185.9722
1197.5414
1208.9795
1226.2043
1235.8586
1242.0418
1274.8066
1280.0844
1285.5535
1308.1955
1320.1199
1322.1577
1325.0906
1336.6339
1337.1403
1338.5234
1339.8207
1339.9290
1345.0830
1364.2622
1378.3888
1381.3045
1382.4471
1388.2186
1391.1121
1391.9863
1393.7090
1395.2384
1397.4575
1398.2816
1406.8681
1408.5529
1410.1514
1412.5474
1417.6121
1420.7368
1425.6570
1440.7203
1449.0202
1454.1693
1589.9935
1591.1132
2710.1147
2766.3642
2910.9005
2914.5977
2942.6431
2944.8263
2949.5651
2951.7396
2952.0983
2959.8481
2963.8354
2968.5271
2981.6578
2992.1027
2992.2296
3013.0834
3017.1840
3022.7662
3028.2856
3035.5270
3038.4958
3039.5132
3040.6843
3055.1385
3061.6669
3063.4210
3068.3472
3068.8319
3071.2396
3073.1371
3086.0453
3092.4699
3155.5391
Report data
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