GENERAL INFO
Title:
/GeomOpt_PBEPBE M43
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199969
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:
-2072.11128779
Eh
Energy
Value
Units
HF
-2072.1112878
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.84503303
Eh
Energy
Value
Units
HF
-2079.845033
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.84503303
Eh
Energy
Value
Units
HF
-2079.845033
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.96350913
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.96350913
Eh
Zero-point correction
0.527422
Eh
Thermal correction to Energy
0.560102
Eh
Thermal correction to Enthalpy
0.561047
Eh
Thermal correction to Gibbs Free Energy
0.466697
Eh
Sum of electronic and zero-point Energies
-2079.436087
Eh
Sum of electronic and thermal Energies
-2079.403407
Eh
Sum of electronic and thermal Enthalpies
-2079.402463
Eh
Sum of electronic and thermal Free Energies
-2079.496812
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.3675
38.0025
47.5196
52.6977
64.1594
75.9432
87.9982
98.2518
105.0166
117.2075
126.2313
132.6636
140.4935
151.2015
157.1857
163.3527
175.1304
181.9891
189.6153
199.8663
206.1943
209.4616
228.2347
237.8161
238.5249
253.5205
273.6870
274.3872
276.9748
281.7095
284.9096
287.3172
305.9015
311.3338
318.3636
333.6242
336.5043
352.6986
361.3611
375.8611
410.1897
417.7425
422.1254
442.2273
449.0399
457.8740
467.7986
506.9073
524.2264
527.9563
537.2725
572.9484
585.0353
599.6185
610.6636
626.8708
636.4046
676.4335
687.2044
694.6592
716.9746
723.3035
735.3531
753.7617
758.0411
764.5296
790.8167
795.7315
801.1396
825.3382
829.8790
857.3439
867.3145
875.3009
881.2661
886.7490
893.3778
896.7303
902.9823
910.5602
911.9891
950.0172
952.7566
955.9831
960.9654
963.9772
970.3214
972.5677
976.6246
984.4541
987.2719
989.5321
1005.7085
1020.2973
1023.2198
1034.4107
1040.5722
1046.0201
1057.8587
1064.0624
1078.2680
1099.4119
1114.7342
1126.1536
1134.9393
1145.0235
1149.7799
1157.8004
1172.4000
1173.1962
1195.8292
1208.8083
1216.4076
1217.1356
1224.8180
1232.9409
1238.4054
1242.2899
1278.7194
1282.6276
1285.6746
1295.6640
1325.2269
1330.7914
1332.4909
1334.5061
1339.0052
1345.4262
1348.2406
1365.9676
1368.5805
1375.1182
1381.4361
1392.8889
1398.3956
1400.9253
1402.8340
1403.0356
1404.7443
1407.3214
1412.5493
1415.0607
1417.1883
1420.8250
1423.5800
1425.7758
1428.1323
1448.5608
1472.0776
1507.5205
1586.5744
1588.7442
1592.8817
1608.7938
2233.8937
2734.3841
2783.6663
2808.3561
2930.7034
2941.2452
2945.4419
2950.4664
2953.7573
2957.8968
2961.8453
2979.5875
3003.1563
3008.4561
3024.5230
3027.8365
3028.0429
3030.5221
3042.7735
3046.1767
3048.5100
3064.8134
3065.0035
3066.5677
3066.7507
3068.3627
3070.8861
3072.1191
3073.3294
3080.8480
3081.5263
3090.0415
3102.9638
3103.4725
3109.8917
Report data
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