GENERAL INFO
Title:
/GeomOpt_PBEPBE M30
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199982
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C19H29Cl2NRu
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:
-1803.66542542
Eh
Energy
Value
Units
HF
-1803.6654254
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1809.91955760
Eh
Energy
Value
Units
HF
-1809.9195576
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1809.91955760
Eh
Energy
Value
Units
HF
-1809.9195576
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1809.95435652
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1809.95435652
Eh
Zero-point correction
0.421381
Eh
Thermal correction to Energy
0.449223
Eh
Thermal correction to Enthalpy
0.450167
Eh
Thermal correction to Gibbs Free Energy
0.365814
Eh
Sum of electronic and zero-point Energies
-1809.532976
Eh
Sum of electronic and thermal Energies
-1809.505134
Eh
Sum of electronic and thermal Enthalpies
-1809.504190
Eh
Sum of electronic and thermal Free Energies
-1809.588542
Eh
IR spectrum
Selected frequency:
.... select ....
Base
35.3778
48.8719
52.8148
63.1742
90.7963
100.9075
108.5104
110.7854
113.8490
125.5109
134.0838
145.8591
160.5318
179.4189
188.1194
198.1575
202.0247
214.6778
225.6609
229.2783
238.6784
246.0164
250.8716
262.3990
265.9780
275.6501
283.8071
294.1120
306.8767
317.7049
323.2827
326.6837
330.2112
350.9951
368.2620
378.4119
393.3735
408.7020
441.1024
466.5631
480.7345
514.7210
552.4870
554.9667
564.0829
579.5738
598.3723
636.7005
685.5186
714.8515
727.5916
777.0136
787.8730
809.4743
810.5927
846.0225
852.4673
861.9105
866.7321
884.6870
886.9677
893.5302
906.2617
917.6552
921.8303
931.5138
948.2965
955.3652
960.0143
966.7010
970.2327
981.8081
984.6409
1004.7125
1025.3116
1056.8520
1089.4712
1093.3883
1102.1750
1130.1965
1144.2879
1161.1727
1165.1024
1180.5118
1202.2310
1209.6812
1227.2194
1237.1407
1244.0524
1274.0622
1278.9911
1286.5030
1301.1965
1320.7036
1321.1626
1325.0569
1333.2619
1336.1505
1339.6382
1340.2520
1346.8741
1365.2787
1383.6238
1384.5049
1387.8153
1390.2895
1392.4324
1395.8991
1396.3521
1398.3208
1407.5550
1408.0911
1409.3264
1410.8566
1416.1259
1419.3194
1424.3418
1444.0297
1449.5951
1589.5622
1591.3330
2712.3495
2768.9434
2866.3520
2931.1117
2940.8554
2942.5065
2948.8154
2949.5408
2951.5738
2953.2579
2958.8596
3006.2168
3012.9804
3018.1441
3023.0014
3030.0140
3035.6185
3036.4725
3038.7750
3052.4636
3060.3083
3061.8792
3063.2524
3067.0075
3069.0084
3073.1142
3081.2166
3086.1530
3093.6566
Report data
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