GENERAL INFO
Title:
/GeomOpt_PBEPBE M45
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199967
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:
-1881.67746334
Eh
Energy
Value
Units
HF
-1881.6774633
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.42053646
Eh
Energy
Value
Units
HF
-1888.4205365
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.42053646
Eh
Energy
Value
Units
HF
-1888.4205365
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.46232311
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.46232311
Eh
Zero-point correction
0.474533
Eh
Thermal correction to Energy
0.504471
Eh
Thermal correction to Enthalpy
0.505415
Eh
Thermal correction to Gibbs Free Energy
0.416939
Eh
Sum of electronic and zero-point Energies
-1887.987790
Eh
Sum of electronic and thermal Energies
-1887.957852
Eh
Sum of electronic and thermal Enthalpies
-1887.956908
Eh
Sum of electronic and thermal Free Energies
-1888.045384
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.2265
33.5604
53.3380
55.7132
76.3280
101.6087
110.9135
114.2057
130.5678
135.2031
138.5751
148.0282
155.6062
170.9081
176.8394
190.7615
191.7541
203.9027
207.5612
209.7030
230.2160
238.2114
241.4474
248.0839
253.2799
257.2169
261.4346
275.4781
278.4750
288.7214
296.4119
306.5722
316.6824
329.5328
333.4704
362.8161
371.1786
375.3075
399.0287
406.2597
435.9231
457.0930
471.3081
482.2307
516.4120
524.0886
555.3470
558.2440
567.1167
577.2489
586.0795
602.1332
671.6424
693.9209
722.6480
723.8812
771.0221
781.0894
793.7730
806.8087
845.5261
849.5849
862.5579
868.1495
875.6983
884.6235
887.8532
892.8941
893.8539
908.9176
919.7197
922.4920
928.9721
947.5189
949.4818
955.3377
958.7976
969.0782
973.4707
974.4991
983.3253
984.0493
1001.7057
1004.8097
1025.4316
1056.4546
1087.9651
1091.5835
1104.1244
1131.2716
1144.2868
1157.1124
1166.9318
1170.1199
1176.9922
1202.1214
1211.4406
1217.2093
1226.5375
1237.0607
1241.7999
1267.7048
1280.1730
1285.8163
1320.8695
1321.9960
1325.7597
1334.8920
1336.9771
1339.8745
1340.7849
1346.3961
1347.0043
1365.3350
1381.9154
1383.7538
1386.3064
1387.6349
1389.4207
1393.9611
1396.2195
1398.1359
1403.0487
1407.5356
1410.1335
1414.8198
1416.2593
1416.2767
1425.6267
1429.9649
1448.5185
1451.8093
1505.7988
1590.8518
1591.2324
2262.2324
2713.5086
2773.0140
2802.3485
2918.4899
2936.6809
2944.1210
2947.3351
2950.4190
2953.2719
2954.8452
2960.7654
2979.6663
3003.2656
3011.8985
3014.7975
3020.2704
3025.0078
3031.2629
3039.1382
3040.2330
3044.3864
3053.2142
3059.3821
3062.1158
3067.4793
3070.8222
3071.9076
3073.5395
3075.4865
3086.4868
3100.6669
3110.5091
Report data
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