GENERAL INFO
Title:
/GeomOpt_PBEPBE M58
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199954
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C24H32Cl2N2Ru
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:
-2049.31132366
Eh
Energy
Value
Units
HF
-2049.3113237
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.79961174
Eh
Energy
Value
Units
HF
-2056.7996117
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.79961174
Eh
Energy
Value
Units
HF
-2056.7996117
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.79961872
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.79961872
Eh
Zero-point correction
0.485317
Eh
Thermal correction to Energy
0.519188
Eh
Thermal correction to Enthalpy
0.520132
Eh
Thermal correction to Gibbs Free Energy
0.419571
Eh
Sum of electronic and zero-point Energies
-2056.314301
Eh
Sum of electronic and thermal Energies
-2056.280431
Eh
Sum of electronic and thermal Enthalpies
-2056.279487
Eh
Sum of electronic and thermal Free Energies
-2056.380047
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.7748
31.6836
40.3200
46.8306
53.3682
55.4122
58.3572
62.0723
68.4609
79.1492
81.6897
98.9887
111.7093
115.7038
125.8303
134.0559
138.0327
147.8068
150.6697
154.6810
168.9913
171.9021
183.1456
198.9736
209.5051
216.1263
238.5454
244.4402
252.7463
257.5389
269.8102
272.2634
275.2552
289.5804
299.4679
317.1372
325.3695
330.1063
340.0555
347.3730
376.9948
391.7104
420.2123
463.4665
481.7986
489.3608
491.4560
512.5327
520.5159
555.3874
562.9540
564.2870
567.0774
572.5959
576.2848
581.2182
584.7951
604.5329
617.4548
734.5512
738.6335
759.5554
776.9916
838.1813
840.5643
854.1231
855.6468
866.0402
868.6929
904.5892
909.6679
918.8138
921.8731
924.8368
939.7611
946.7730
948.5473
978.2955
987.7803
991.6967
994.3820
995.8819
998.8978
1002.1148
1003.7042
1003.9035
1004.2670
1005.1920
1008.0569
1014.4238
1015.4907
1022.8362
1029.0560
1051.1270
1107.3219
1129.2062
1143.2622
1146.2356
1166.8287
1174.1968
1195.3371
1208.3526
1210.4077
1229.3882
1242.8843
1273.6968
1290.7245
1295.9484
1301.6722
1322.0518
1329.4134
1330.2096
1332.8336
1342.3556
1342.7642
1345.2606
1346.1135
1349.6207
1363.7351
1368.4197
1370.3429
1371.2901
1373.2118
1380.8881
1386.6844
1388.1511
1388.6977
1389.6180
1390.2833
1390.9227
1395.8171
1400.5100
1402.4716
1407.6836
1430.5756
1435.7364
1440.1264
1440.8630
1461.2241
1466.4245
1475.2986
1581.2099
1586.1946
1607.8439
1609.5141
2514.0035
2666.3132
2672.4599
2740.9616
2751.5568
2799.7637
2937.3001
2938.5184
2938.8943
2942.0265
2945.4472
2946.6526
2983.0854
2986.1494
3006.5180
3006.7474
3014.6907
3015.3083
3015.7364
3024.0589
3039.8194
3040.6284
3042.1505
3046.4331
3048.3533
3054.8022
3054.8162
3057.8431
3058.6018
3069.6880
3092.6354
3139.4227
Report data
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