GENERAL INFO
Title:
/GeomOpt_PBEPBE M79
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199933
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C38H43Cl2NRu
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:
-2531.27937202
Eh
Energy
Value
Units
HF
-2531.279372
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.41653538
Eh
Energy
Value
Units
HF
-2541.4165354
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.41653538
Eh
Energy
Value
Units
HF
-2541.4165354
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.49798263
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.49765051
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2541.49765051
Eh
Zero-point correction
0.680622
Eh
Thermal correction to Energy
0.722757
Eh
Thermal correction to Enthalpy
0.723702
Eh
Thermal correction to Gibbs Free Energy
0.607911
Eh
Sum of electronic and zero-point Energies
-2540.817028
Eh
Sum of electronic and thermal Energies
-2540.774893
Eh
Sum of electronic and thermal Enthalpies
-2540.773949
Eh
Sum of electronic and thermal Free Energies
-2540.889739
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-152.0104
18.1980
25.5510
33.0996
40.9720
45.2893
54.1499
58.1892
63.5943
74.1177
77.0152
81.0891
85.3021
103.0821
112.1377
114.7403
131.2828
138.1087
145.8227
146.5381
153.9560
159.1817
165.6225
169.3189
178.3489
182.0420
185.7949
196.5169
201.1451
209.9451
214.9000
223.8747
235.5072
240.5632
242.5924
248.5956
257.9724
263.5049
272.6583
284.6600
290.7134
303.7497
308.4427
314.4320
316.0925
321.1392
337.8731
342.4148
362.6763
379.5986
389.2006
402.1153
413.2950
419.4613
428.1183
436.6735
441.4696
451.8163
466.7630
481.7884
494.6971
512.2981
520.6571
543.3858
550.2649
564.4071
566.6717
581.6751
585.3058
605.8104
607.0765
610.9468
611.2700
622.5681
625.8859
663.8549
679.2459
686.1421
690.8660
693.5336
714.1115
744.8233
747.6442
753.6975
754.3614
755.7696
765.0287
783.5722
787.0974
788.2372
807.9625
816.5482
819.1377
820.5423
821.0647
827.8995
833.9981
859.1697
868.8656
876.2912
881.1012
884.3856
892.9797
894.9569
900.6153
906.9606
911.8506
943.5055
946.2347
947.3736
953.2476
956.1729
957.2429
961.2311
965.7496
966.6826
971.2387
971.7303
977.1306
979.3427
981.3057
984.4880
988.2370
998.7697
1015.4007
1022.2403
1023.4097
1025.0409
1031.0774
1041.4426
1045.2177
1048.8820
1055.6040
1065.9911
1067.7661
1077.0371
1097.1431
1114.7409
1124.3334
1124.8047
1125.7785
1129.5246
1142.0008
1143.9575
1144.8181
1146.8645
1152.4196
1158.4992
1167.1277
1175.4768
1192.3733
1205.4753
1207.2553
1220.2285
1222.0569
1231.7729
1238.9889
1240.5283
1242.1628
1280.8017
1281.8701
1283.0299
1283.4595
1284.5537
1297.2537
1301.9696
1324.3322
1332.1298
1334.3836
1335.5143
1338.4368
1351.3074
1366.8496
1367.8210
1369.5691
1370.6855
1376.4829
1380.6058
1390.5296
1395.5775
1399.8918
1403.2284
1405.1403
1405.7178
1408.2915
1412.1838
1413.2954
1416.9970
1421.5179
1424.1444
1426.6247
1428.1385
1436.1333
1443.4481
1448.7314
1471.3631
1473.0556
1477.8928
1580.3110
1584.7031
1586.1135
1589.7030
1591.9996
1602.8533
1604.9917
1610.0912
2215.6513
2269.7870
2736.2699
2787.2380
2929.1439
2940.5698
2941.6230
2947.6267
2948.6193
2953.8155
2958.9868
2960.1343
3019.9503
3025.1047
3030.2583
3030.8267
3032.0285
3038.5403
3039.6562
3047.2613
3051.6817
3052.6620
3060.6814
3063.9190
3064.5856
3065.0604
3066.2215
3069.0504
3069.1429
3069.3299
3073.7239
3074.8297
3075.3861
3078.4243
3080.3054
3085.9489
3086.7057
3089.7972
3092.2855
3095.3741
3106.9830
3107.4936
3116.9831
Report data
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