GENERAL INFO
Title:
/GeomOpt_PBEPBE M55
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199957
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:
-1881.71290701
Eh
Energy
Value
Units
HF
-1881.712907
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.42149373
Eh
Energy
Value
Units
HF
-1888.4214937
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.42149373
Eh
Energy
Value
Units
HF
-1888.4214937
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.44789407
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.44789407
Eh
Zero-point correction
0.472615
Eh
Thermal correction to Energy
0.502431
Eh
Thermal correction to Enthalpy
0.503375
Eh
Thermal correction to Gibbs Free Energy
0.415386
Eh
Sum of electronic and zero-point Energies
-1887.975279
Eh
Sum of electronic and thermal Energies
-1887.945463
Eh
Sum of electronic and thermal Enthalpies
-1887.944519
Eh
Sum of electronic and thermal Free Energies
-1888.032508
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-315.5993
30.4267
44.6857
53.3488
70.4759
88.4470
96.1326
110.5261
114.4994
124.8382
134.3235
135.4420
153.8236
156.4139
162.6146
165.2783
174.8887
181.1848
194.8534
209.8755
216.8742
224.2088
233.2132
239.8695
243.9439
252.3227
257.2459
267.5068
273.5489
278.8143
281.5412
300.3400
306.2200
324.9659
330.5388
352.7548
358.8370
368.8814
386.9809
398.0996
406.6804
434.3232
462.4513
467.5815
474.3152
519.6228
530.9731
553.1332
558.8029
568.7561
575.8670
597.0723
638.6765
673.8525
687.9522
722.8591
767.3054
779.9689
793.0053
805.0160
813.7064
843.3750
847.9186
870.1550
885.0561
886.2501
896.9480
897.5328
908.8051
918.6466
922.1904
929.7852
941.5154
946.9610
948.8086
952.1510
960.0231
964.9759
971.0563
972.6454
978.0082
981.1508
998.1154
1027.0103
1028.5563
1055.6539
1087.5255
1093.7485
1102.2066
1128.9238
1143.3188
1152.1936
1162.6232
1164.5983
1184.0580
1198.9165
1208.4562
1212.9708
1227.4961
1235.3209
1242.7354
1268.5050
1281.4090
1292.7382
1318.8573
1321.6351
1327.4611
1330.1674
1337.7877
1339.1760
1339.7380
1341.7512
1344.9412
1365.7425
1381.0374
1383.7423
1386.2188
1388.6262
1390.5059
1392.3416
1395.0552
1397.6339
1400.0170
1405.0367
1408.0617
1408.8632
1411.5343
1417.4113
1421.1899
1429.7893
1448.8340
1452.2240
1485.8601
1590.6846
1593.3775
2142.3103
2715.3003
2774.5294
2809.5123
2936.5307
2944.8621
2945.2402
2945.8693
2952.7913
2955.3725
2956.3236
2959.8470
2965.1825
2985.4634
3016.5054
3021.8995
3026.4889
3028.2835
3029.9035
3032.4022
3043.8107
3046.7919
3049.9177
3056.9855
3063.5045
3064.9474
3070.0294
3070.5199
3076.2192
3088.3362
3088.5084
3088.8778
3093.8662
Report data
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