GENERAL INFO
Title:
/GeomOpt_PBEPBE M15
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199997
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
Frozen section
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:
-2049.24007412
Eh
Energy
Value
Units
HF
-2049.2400741
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.75822853
Eh
Energy
Value
Units
HF
-2056.7582285
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.75822853
Eh
Energy
Value
Units
HF
-2056.7582285
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.75955820
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.75975012
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2056.75975012
Eh
Zero-point correction
0.482051
Eh
Thermal correction to Energy
0.516168
Eh
Thermal correction to Enthalpy
0.517112
Eh
Thermal correction to Gibbs Free Energy
0.415896
Eh
Sum of electronic and zero-point Energies
-2056.277699
Eh
Sum of electronic and thermal Energies
-2056.243582
Eh
Sum of electronic and thermal Enthalpies
-2056.242638
Eh
Sum of electronic and thermal Free Energies
-2056.343854
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-118.3154
21.2848
26.8650
30.5212
35.2421
45.0741
52.5299
62.3079
66.1944
79.5717
87.9596
108.1762
114.2398
116.9929
125.3617
131.1819
140.0260
145.6273
149.0411
152.1828
165.3865
173.7963
177.0697
195.4158
206.4161
212.1884
216.6385
229.4709
235.4372
241.9854
248.0605
258.9531
273.5948
274.3594
276.1473
289.1791
291.4278
300.4543
322.8682
331.0795
337.4501
342.5416
367.9828
385.7055
413.8617
464.9593
493.5263
494.3819
511.8466
513.5902
551.1103
561.9569
562.9832
565.4642
571.6056
574.9373
580.2076
584.0453
600.8798
611.6459
729.2971
734.7378
760.5685
779.7663
781.1078
808.5899
837.0844
838.3344
853.3017
864.9326
865.9482
899.1477
905.4644
921.2784
921.3893
922.3692
939.6055
945.0135
948.8287
964.6414
976.8248
990.6155
992.0987
996.1227
997.0357
1002.3868
1002.8808
1003.3795
1006.9134
1008.4165
1009.7339
1012.6730
1020.4109
1024.9412
1028.0310
1049.3501
1128.2770
1143.8978
1147.6557
1160.2593
1168.6593
1198.4595
1209.6216
1210.2508
1228.0737
1250.2246
1260.0415
1272.1773
1299.2597
1301.8810
1306.1917
1326.5843
1329.9640
1330.5880
1334.0506
1342.3156
1345.4290
1346.4969
1350.7312
1368.0382
1369.6553
1370.3062
1371.7629
1372.5192
1385.4881
1389.4541
1390.2165
1390.8837
1391.9538
1393.0298
1396.4503
1399.7335
1402.9419
1405.8057
1417.0327
1438.0696
1441.4718
1450.5691
1465.4910
1472.4128
1509.6874
1579.7894
1581.9008
1606.4282
1607.4727
2676.9091
2684.7712
2745.4429
2757.9099
2912.1094
2936.8524
2937.7870
2938.3196
2939.1689
2939.7761
2944.1366
2945.8851
3006.8123
3007.8247
3012.5344
3012.7376
3014.8439
3017.0904
3021.3451
3026.3958
3040.3229
3040.4966
3040.5433
3043.0856
3046.5493
3054.2940
3056.2336
3057.3657
3058.2593
3058.7486
3092.1140
3125.2395
Report data
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