GENERAL INFO
Title:
/GeomOpt_PBEPBE M21
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199991
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:
-2072.26394728
Eh
Energy
Value
Units
HF
-2072.2639473
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.96973837
Eh
Energy
Value
Units
HF
-2079.9697384
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.96973837
Eh
Energy
Value
Units
HF
-2079.9697384
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.97045821
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.97045821
Eh
Zero-point correction
0.529501
Eh
Thermal correction to Energy
0.562053
Eh
Thermal correction to Enthalpy
0.562997
Eh
Thermal correction to Gibbs Free Energy
0.468858
Eh
Sum of electronic and zero-point Energies
-2079.440957
Eh
Sum of electronic and thermal Energies
-2079.408406
Eh
Sum of electronic and thermal Enthalpies
-2079.407461
Eh
Sum of electronic and thermal Free Energies
-2079.501601
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.5198
39.0422
46.7185
52.8020
72.3239
75.6125
92.9225
106.9477
109.9416
115.5042
126.2802
126.6523
140.2426
148.8865
152.1886
162.8820
165.9368
180.4830
185.2511
197.7731
201.7135
208.8336
228.4158
233.2967
236.3299
238.0713
249.1196
263.9670
274.7799
277.6135
284.9337
292.9694
299.3987
308.0526
312.0494
333.0261
337.5620
349.4505
372.3968
415.2895
415.7429
420.0177
426.2926
439.6415
453.5189
465.7669
512.1372
523.4548
530.3727
532.9240
563.8150
582.4982
602.3853
607.9756
627.7879
649.7542
693.0250
694.8770
717.0116
721.0688
737.3031
738.9446
744.9580
755.7914
756.6909
765.1961
792.1660
803.6715
812.6431
819.8273
821.7751
832.8002
837.3208
859.7423
874.8310
882.8045
886.0923
892.7800
908.0080
911.6012
933.5101
948.3739
956.4699
960.0367
965.6579
969.9626
970.8398
980.4463
985.8422
991.7667
1013.6679
1020.4661
1022.0028
1031.5662
1039.3623
1041.1303
1043.2256
1048.7617
1057.3705
1061.5296
1078.3749
1097.8965
1114.6538
1126.1851
1127.2941
1131.4273
1144.0719
1147.4422
1158.9382
1164.3222
1173.1413
1193.4913
1212.8273
1217.7744
1227.6507
1233.9452
1241.4666
1243.5532
1279.3779
1283.2877
1284.8616
1298.7342
1325.3500
1329.9662
1333.0537
1334.9670
1335.5279
1338.5160
1346.7166
1349.2525
1353.1829
1367.1242
1368.3517
1370.1999
1379.4368
1389.9660
1395.2556
1398.8812
1404.9022
1405.1486
1407.1194
1411.2407
1412.5845
1417.0814
1422.7155
1423.7122
1426.6404
1450.1782
1458.5286
1473.2172
1588.2258
1590.2534
1591.9481
1609.4006
2732.5153
2786.5092
2919.7972
2928.7725
2945.1747
2948.5376
2948.6493
2952.2501
2953.1589
2953.3114
2959.0499
2960.3995
3011.0680
3021.7112
3025.1943
3029.7793
3030.2494
3031.7625
3038.5456
3050.3339
3051.6629
3051.9087
3052.7288
3057.1797
3065.5586
3066.6819
3069.3345
3069.3723
3073.3166
3075.1115
3080.9292
3086.3225
3095.2773
3095.8466
3109.4526
Report data
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