GENERAL INFO
Title:
/GeomOpt_PBEPBE M65
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199947
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:
-1881.78338484
Eh
Energy
Value
Units
HF
-1881.7833848
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.47900261
Eh
Energy
Value
Units
HF
-1888.4790026
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.47900261
Eh
Energy
Value
Units
HF
-1888.4790026
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.47901383
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.47901383
Eh
Zero-point correction
0.477172
Eh
Thermal correction to Energy
0.507334
Eh
Thermal correction to Enthalpy
0.508278
Eh
Thermal correction to Gibbs Free Energy
0.419894
Eh
Sum of electronic and zero-point Energies
-1888.001842
Eh
Sum of electronic and thermal Energies
-1887.971680
Eh
Sum of electronic and thermal Enthalpies
-1887.970736
Eh
Sum of electronic and thermal Free Energies
-1888.059120
Eh
IR spectrum
Selected frequency:
.... select ....
Base
47.7662
50.8990
56.1514
69.9572
74.6207
94.0982
103.9952
111.9208
121.7032
131.3975
135.7621
144.5586
154.5004
160.8972
165.5609
187.3235
190.2858
191.1045
201.6911
211.9434
216.9818
223.7513
228.8872
238.0751
250.9705
253.8243
256.0277
263.8058
274.3844
293.4251
295.0144
308.1652
312.0039
325.7561
326.9502
350.9935
367.4775
374.7525
390.4938
395.6776
414.6523
441.2732
465.1561
468.8677
491.0859
511.9016
517.0130
549.0922
552.8739
561.9590
574.8050
596.5320
622.1569
701.0057
725.1382
774.3712
777.5320
787.8603
801.9564
843.6221
850.1103
860.2437
863.0555
884.9614
885.7435
895.4439
899.1166
905.7058
917.7654
920.4611
925.3337
931.5619
946.0721
952.7516
954.4490
959.1923
962.7215
970.2304
973.3669
983.1748
999.7465
1005.7049
1025.9432
1053.4328
1088.5042
1096.8441
1097.4166
1131.3369
1138.7811
1144.5169
1155.3020
1159.9502
1175.8678
1189.7595
1193.7311
1210.8124
1227.0485
1237.1368
1241.9520
1276.4187
1281.3378
1287.1442
1308.5362
1319.8055
1320.8685
1324.4864
1332.1406
1335.6078
1339.1047
1340.9843
1343.4987
1345.5203
1363.4794
1377.4140
1379.8070
1381.2678
1385.3054
1388.2687
1389.5280
1391.9732
1394.7101
1396.4644
1396.6816
1405.5650
1407.6349
1408.2807
1409.9663
1416.1694
1419.4179
1427.2405
1439.6688
1449.4655
1462.3703
1589.8298
1591.5710
2710.7309
2767.8716
2898.0420
2912.4000
2939.0273
2942.3621
2946.2539
2948.7609
2950.2761
2953.0261
2953.9938
2960.0165
2985.5246
2990.0419
2999.7667
3014.2738
3018.0807
3022.5273
3028.9893
3032.1286
3035.8736
3040.4321
3045.1637
3056.2662
3056.4283
3061.6478
3068.7233
3068.9706
3072.9346
3075.1333
3077.3920
3086.0894
3159.8075
Report data
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