GENERAL INFO
Title:
/GeomOpt_PBEPBE M87
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199925
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:
-1881.67960187
Eh
Energy
Value
Units
HF
-1881.6796019
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.38991452
Eh
Energy
Value
Units
HF
-1888.3899145
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.38991452
Eh
Energy
Value
Units
HF
-1888.3899145
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.39155640
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1888.39155640
Eh
Zero-point correction
0.473883
Eh
Thermal correction to Energy
0.503816
Eh
Thermal correction to Enthalpy
0.504760
Eh
Thermal correction to Gibbs Free Energy
0.416958
Eh
Sum of electronic and zero-point Energies
-1887.917673
Eh
Sum of electronic and thermal Energies
-1887.887740
Eh
Sum of electronic and thermal Enthalpies
-1887.886796
Eh
Sum of electronic and thermal Free Energies
-1887.974598
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-47.4711
32.4969
48.1034
62.5986
81.0219
87.8431
95.5040
104.4253
116.4686
117.1409
125.8282
133.3010
143.3536
161.3544
174.2272
180.3988
189.7553
198.1602
209.2866
211.2360
216.9002
236.6719
238.9664
243.9300
249.9826
261.2236
263.5918
272.0492
276.1779
286.6550
288.5303
296.7792
306.0459
316.9019
328.2579
341.2407
349.3233
363.2227
377.0363
385.8884
402.7392
412.0775
417.4077
423.0777
465.8100
487.6523
515.9495
556.4405
557.6576
563.2444
572.8375
593.7443
624.7531
663.7632
670.1645
710.5172
745.9979
770.8939
775.6219
776.4225
801.6977
815.3738
848.9683
853.4605
867.9168
874.9544
877.2849
893.3206
909.5197
910.4020
914.2916
920.4024
921.4975
924.0721
928.3138
931.5227
945.1750
949.9802
954.5166
970.0612
972.7767
977.7787
987.2391
996.7996
1027.5977
1061.5797
1082.9171
1087.2151
1092.1965
1128.8219
1139.7355
1146.0594
1161.6841
1166.5378
1178.3520
1191.8838
1221.2942
1227.4510
1237.3131
1249.6444
1252.2557
1263.1115
1281.4789
1284.2328
1292.7459
1306.7179
1318.0297
1322.5539
1327.0971
1327.9774
1335.7466
1339.0084
1349.3594
1363.3612
1378.9883
1384.4173
1385.5821
1387.1164
1393.0465
1396.3853
1398.1094
1399.6652
1402.0482
1409.2395
1410.7215
1411.0018
1420.1588
1423.9854
1426.4503
1431.7868
1452.1095
1454.2673
1499.5186
1592.0121
1594.6737
2742.2914
2789.8138
2897.5733
2927.9137
2938.5038
2940.7562
2941.2402
2948.5323
2949.4357
2954.6598
2958.4053
3006.0460
3010.4808
3011.1465
3014.4525
3014.9060
3015.2314
3021.5368
3034.5620
3039.5679
3049.4268
3051.3264
3062.1805
3062.4057
3064.9839
3068.9994
3072.6003
3073.9366
3087.4844
3095.1635
3098.8718
3100.6306
3124.3843
Report data
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