GENERAL INFO
Title:
/GeomOpt_PBEPBE M51
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199961
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
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:
-2072.23912787
Eh
Energy
Value
Units
HF
-2072.2391279
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.94460209
Eh
Energy
Value
Units
HF
-2079.9446021
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.94460209
Eh
Energy
Value
Units
HF
-2079.9446021
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.95428742
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.95428742
Eh
Zero-point correction
0.524895
Eh
Thermal correction to Energy
0.557650
Eh
Thermal correction to Enthalpy
0.558594
Eh
Thermal correction to Gibbs Free Energy
0.463431
Eh
Sum of electronic and zero-point Energies
-2079.429392
Eh
Sum of electronic and thermal Energies
-2079.396637
Eh
Sum of electronic and thermal Enthalpies
-2079.395693
Eh
Sum of electronic and thermal Free Energies
-2079.490856
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-164.5552
25.3812
38.6624
44.5832
54.4171
58.1588
75.8505
83.9907
94.5647
106.6161
110.7598
123.4257
126.7651
136.4406
145.7705
151.3185
154.5512
167.1760
170.0457
186.0521
197.1702
207.8017
221.3290
226.6551
233.5122
242.1280
257.0756
261.8914
271.0586
272.2084
278.6289
285.7402
293.2806
297.1804
301.1596
305.3874
334.3489
347.2810
358.6474
367.5927
375.3844
387.0588
410.6377
443.9765
452.3324
460.4062
476.7108
481.3568
511.1842
520.8907
532.9301
537.8101
569.2653
578.6748
594.4575
609.7707
613.8363
632.5287
667.5174
688.9430
702.6370
716.9833
742.0801
749.5975
756.8920
759.9656
767.5061
774.0679
795.4844
817.6349
838.7821
841.6803
858.6423
861.2550
883.8376
886.8187
899.0480
906.5065
911.1549
915.5083
919.9073
940.4893
955.9264
958.3639
960.1053
961.8362
962.5517
965.0524
975.6241
981.3026
985.9153
990.7423
1004.2921
1019.3978
1025.2551
1038.3902
1043.2732
1047.4179
1061.1877
1065.2190
1078.0475
1093.6055
1103.2638
1125.5919
1129.4116
1139.4480
1144.5136
1159.0951
1161.3611
1176.7501
1195.3900
1201.6817
1213.8149
1214.4421
1227.2030
1237.0713
1243.7010
1243.7782
1282.4418
1285.8748
1289.3799
1300.1499
1327.0488
1332.5343
1332.9970
1335.1223
1338.8767
1340.0143
1351.0313
1362.5307
1364.3234
1366.7460
1380.3325
1392.4397
1394.3360
1396.3488
1398.6374
1401.9245
1404.4280
1406.6620
1414.5177
1415.2304
1415.9133
1420.8612
1423.2592
1423.9487
1444.8169
1451.5768
1472.8526
1493.2083
1586.6136
1591.6950
1592.5026
1606.0512
2185.0678
2709.6352
2782.6591
2801.7509
2915.9698
2941.3307
2947.6076
2949.6931
2953.7654
2956.1235
2956.8079
2965.3878
2997.5152
3011.7128
3014.4842
3029.4943
3029.6061
3032.5116
3035.8339
3036.1797
3042.5017
3045.6052
3055.3222
3061.4217
3062.6891
3067.5411
3068.6684
3075.5712
3077.4565
3078.2897
3082.2335
3088.5969
3099.7267
3101.9271
3107.7855
Report data
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