GENERAL INFO
Title:
/GeomOpt_PBEPBE M64
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199948
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:
-1881.75681094
Eh
Energy
Value
Units
HF
-1881.7568109
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.45176594
Eh
Energy
Value
Units
HF
-1888.4517659
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.45176594
Eh
Energy
Value
Units
HF
-1888.4517659
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.47790123
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.47790123
Eh
Zero-point correction
0.477859
Eh
Thermal correction to Energy
0.507802
Eh
Thermal correction to Enthalpy
0.508746
Eh
Thermal correction to Gibbs Free Energy
0.420786
Eh
Sum of electronic and zero-point Energies
-1888.000042
Eh
Sum of electronic and thermal Energies
-1887.970099
Eh
Sum of electronic and thermal Enthalpies
-1887.969155
Eh
Sum of electronic and thermal Free Energies
-1888.057115
Eh
IR spectrum
Selected frequency:
.... select ....
Base
41.1579
46.7715
51.3775
67.8422
86.3062
89.0507
93.2005
120.0224
129.2343
141.0961
146.9685
154.9571
158.6789
163.2225
173.5355
182.3685
191.2654
192.7972
208.0764
216.0719
221.1541
229.7684
239.2082
244.8216
257.0078
259.9399
269.1702
277.1597
284.5828
286.6012
295.9556
305.4271
317.4643
324.8779
329.5533
339.7205
365.2774
379.4086
393.2461
403.2833
414.1773
449.8484
468.0812
471.9522
487.8004
515.5560
518.0362
552.6899
558.0008
559.9692
575.0262
602.8413
641.9206
689.7141
725.7365
767.5155
778.3572
788.3085
815.6418
846.3332
849.0949
858.7580
876.7367
884.1901
885.0332
895.9312
902.5866
906.3371
914.1984
918.1076
921.8275
932.5556
945.6192
955.0706
958.2273
958.7199
969.0463
972.3706
983.3149
990.9642
1007.6041
1011.9971
1026.9246
1059.5205
1094.1326
1096.2834
1104.9908
1132.5733
1137.3379
1144.3370
1155.1372
1166.4553
1179.2414
1189.6758
1199.4555
1208.6987
1227.4916
1235.0076
1241.0163
1272.2350
1284.1306
1288.1548
1308.5963
1320.5014
1320.9077
1324.0822
1335.5845
1337.1379
1337.6752
1339.2849
1341.9285
1344.5277
1347.0332
1365.3058
1378.8821
1384.0644
1387.1002
1388.6422
1391.7472
1393.3659
1396.1560
1397.6822
1401.2940
1403.1801
1406.8663
1408.1900
1413.3945
1419.1845
1420.2408
1424.3360
1437.0563
1448.7603
1456.2829
1588.9453
1592.9217
2710.1114
2767.2402
2914.3941
2941.7726
2943.4635
2947.7613
2947.8917
2950.6769
2953.1260
2958.3106
2960.7474
2966.5020
2989.3310
2992.1325
3012.4958
3014.7901
3021.4353
3027.4835
3030.1206
3033.1254
3034.7032
3036.7550
3040.2581
3053.4453
3061.7060
3065.9412
3067.7506
3068.9503
3071.9517
3073.2288
3086.2513
3100.2972
3104.7397
Report data
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