GENERAL INFO
Title:
/GeomOpt_PBEPBE M27
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199985
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:
-2072.18578170
Eh
Energy
Value
Units
HF
-2072.1857817
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.89803531
Eh
Energy
Value
Units
HF
-2079.8980353
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.89803531
Eh
Energy
Value
Units
HF
-2079.8980353
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93682814
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.93682814
Eh
Zero-point correction
0.526316
Eh
Thermal correction to Energy
0.560065
Eh
Thermal correction to Enthalpy
0.561009
Eh
Thermal correction to Gibbs Free Energy
0.464110
Eh
Sum of electronic and zero-point Energies
-2079.410512
Eh
Sum of electronic and thermal Energies
-2079.376763
Eh
Sum of electronic and thermal Enthalpies
-2079.375819
Eh
Sum of electronic and thermal Free Energies
-2079.472718
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.3518
39.9757
47.1619
58.2970
62.0564
68.4708
92.3652
96.1235
108.2827
111.7790
124.9876
127.4183
128.5576
135.1678
149.0432
152.8021
162.8217
165.8071
177.9665
184.4047
188.7042
215.3833
220.6253
221.5764
232.9671
240.3989
249.7917
256.8885
265.5574
270.0643
273.2710
280.8903
289.7423
296.1427
300.9733
307.7103
311.1230
318.8848
335.6879
349.2387
362.0821
372.7535
398.3092
408.3740
446.8876
459.4190
472.3171
481.1256
489.6312
508.6793
518.7636
535.1742
567.0278
577.6341
584.1566
593.0028
610.2791
616.1468
664.1588
688.8667
700.7261
715.4874
737.9448
747.2643
755.5497
756.8754
769.4549
770.4641
779.9692
793.6169
818.3034
837.1206
838.6177
854.4393
860.0071
885.6445
894.1538
899.7677
901.1789
905.0793
911.5741
913.4131
914.3094
932.8579
958.2721
959.3768
961.7878
962.4005
966.6288
975.1394
982.1318
985.4164
991.7509
1020.3390
1026.4419
1039.8039
1041.6067
1046.8125
1064.2864
1067.4659
1073.7311
1095.2718
1103.3807
1125.7652
1133.2680
1137.4807
1144.9491
1161.1366
1164.5125
1175.9611
1191.8598
1200.7640
1212.9862
1227.5525
1236.2703
1243.0794
1244.7904
1250.6567
1281.2668
1284.3809
1286.8493
1291.8057
1300.6251
1325.7246
1330.3391
1333.5497
1335.7613
1338.8196
1350.2066
1362.2673
1364.1882
1364.5943
1368.1383
1377.3896
1390.6554
1392.9181
1398.6495
1400.1228
1405.4600
1406.8511
1411.7254
1413.5614
1416.0730
1421.8866
1422.7425
1423.6455
1442.3150
1450.6687
1473.2680
1501.5590
1586.9878
1591.3710
1592.5422
1605.5223
2708.5363
2793.4505
2927.4539
2931.4871
2938.0553
2941.9430
2949.5340
2949.8973
2956.5952
2962.0734
2999.3976
3005.6031
3016.9359
3021.1878
3022.2429
3032.1178
3033.8770
3039.3175
3040.1610
3042.1043
3047.5864
3062.4698
3067.2535
3069.9910
3071.1062
3071.6507
3075.1910
3080.2374
3081.1934
3081.8968
3088.9345
3092.8196
3098.1888
3099.6934
3115.4461
Report data
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