GENERAL INFO
Title:
/GeomOpt_PBEPBE M23
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199989
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C26H35Cl2NRu
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
Frozen section
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:
-2072.23469175
Eh
Energy
Value
Units
HF
-2072.2346918
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93324705
Eh
Energy
Value
Units
HF
-2079.933247
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93324705
Eh
Energy
Value
Units
HF
-2079.933247
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93383092
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93383031
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93383031
Eh
Zero-point correction
0.526187
Eh
Thermal correction to Energy
0.559114
Eh
Thermal correction to Enthalpy
0.560058
Eh
Thermal correction to Gibbs Free Energy
0.465998
Eh
Sum of electronic and zero-point Energies
-2079.407643
Eh
Sum of electronic and thermal Energies
-2079.374716
Eh
Sum of electronic and thermal Enthalpies
-2079.373772
Eh
Sum of electronic and thermal Free Energies
-2079.467832
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-84.6546
33.0718
50.6834
59.5939
62.4615
78.2157
94.9182
96.2185
100.6848
111.6407
117.3050
126.8343
129.3790
143.0180
152.2424
156.8550
164.8987
175.3659
181.4073
185.6120
193.2660
217.0081
221.3943
223.3167
235.5914
239.9468
249.4315
253.2773
265.2417
271.0310
274.4058
276.9203
283.0512
292.1132
295.5500
302.6776
307.3334
318.9562
340.8176
347.1180
350.4486
362.3597
377.3775
411.5356
415.3117
448.7467
462.2197
477.6654
489.6464
509.3375
520.0052
536.1626
540.6262
568.2079
578.6855
592.2401
610.6046
616.6450
666.7325
691.8077
701.5100
714.7251
737.6966
749.0668
755.7443
756.9579
771.9276
775.8902
778.8743
794.0198
813.6956
838.4226
839.4019
856.9848
859.9801
885.7396
899.3517
904.3999
906.4191
911.7397
913.9975
916.7265
925.7200
957.6298
959.0776
959.6800
962.3017
964.1846
966.8707
976.1208
982.3917
986.0226
991.2126
1020.8849
1026.1874
1040.8415
1041.7369
1047.7105
1066.4884
1068.0571
1073.7971
1095.2591
1103.1615
1125.5461
1133.9830
1138.7683
1145.2190
1164.0136
1164.1813
1177.4275
1192.0699
1201.3444
1212.9555
1227.7810
1235.8447
1243.0491
1244.3089
1263.7752
1281.8708
1286.2740
1290.1849
1291.7892
1301.7093
1325.7246
1329.7964
1334.4991
1336.1364
1338.9924
1349.9862
1362.3809
1364.7778
1368.9351
1373.1467
1377.3338
1391.3179
1393.4034
1398.3260
1399.3598
1405.7344
1406.3712
1411.8908
1413.8005
1415.3643
1420.6799
1422.5934
1423.5022
1436.6569
1450.7858
1473.2164
1520.6106
1586.9236
1591.0036
1592.5902
1605.7537
2709.9664
2793.7828
2927.5066
2930.7412
2933.4165
2938.5891
2949.4010
2949.7291
2956.4465
2958.0067
2961.0826
3013.4951
3017.1365
3021.3212
3022.1597
3031.7651
3033.9940
3037.1966
3038.3891
3041.9418
3044.6836
3058.5080
3062.3363
3067.4433
3069.9181
3070.5215
3075.6954
3078.6291
3080.1709
3082.1377
3088.8045
3097.9877
3099.8074
3101.9726
3127.2940
Report data
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