GENERAL INFO
Title:
C21
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200615
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C33H37Cl2N3P2Ru
Calculation type:
Geometry optimization Minimum
Method(s):
RM06L - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3140.65141569
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3140.65141569
Eh
Zero-point correction
0.632807
Eh
Thermal correction to Energy
0.673087
Eh
Thermal correction to Enthalpy
0.674031
Eh
Thermal correction to Gibbs Free Energy
0.560358
Eh
Sum of electronic and zero-point Energies
-3140.018609
Eh
Sum of electronic and thermal Energies
-3139.978329
Eh
Sum of electronic and thermal Enthalpies
-3139.977385
Eh
Sum of electronic and thermal Free Energies
-3140.091057
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.3678
23.2130
39.5492
42.8770
46.1090
51.2953
53.1251
57.7208
63.3588
70.3154
71.9301
80.5562
84.8134
95.8873
111.0887
128.2576
134.5602
135.4873
143.1369
149.5310
157.7800
160.7517
166.9160
173.1415
176.4504
200.0255
200.7638
217.8660
225.4017
234.6018
238.0514
242.6057
248.7889
253.7103
257.3991
261.2288
263.7143
271.1648
279.8650
282.7806
292.6741
305.3080
325.5631
326.9628
350.7922
369.1029
397.5317
406.7864
414.5739
418.7577
420.5414
423.2072
428.4082
447.0545
458.8368
492.7990
499.4138
500.8385
504.6217
513.3115
530.5395
546.5546
615.3908
624.5513
625.5288
626.1719
626.5781
634.5681
660.6018
671.6176
682.1864
698.9514
703.4723
711.2254
712.5195
713.7357
715.5533
719.1980
720.0327
721.7794
754.5449
757.8145
760.3901
763.5373
774.5685
778.0124
810.0226
829.3454
857.9992
860.3992
862.6184
867.1201
928.6173
934.2266
935.0634
942.6530
947.2202
949.8675
989.6349
990.2289
992.3900
992.6184
997.5359
1000.4146
1010.9799
1011.2469
1012.8186
1013.1887
1014.1378
1014.2558
1015.5965
1016.5186
1018.0355
1039.9071
1041.4430
1050.0049
1051.0883
1054.8468
1055.0444
1079.0878
1082.8644
1091.4256
1093.9988
1097.7890
1101.5932
1103.7110
1104.3903
1115.7166
1116.7972
1122.3817
1124.3734
1125.2968
1134.1936
1137.2586
1154.4644
1154.6033
1155.4958
1155.5750
1155.8605
1176.0692
1178.9605
1190.8907
1193.1495
1209.3606
1235.3949
1240.3330
1258.3483
1289.7128
1305.9542
1308.3099
1317.3048
1320.1868
1321.9780
1325.3826
1346.4051
1369.4509
1390.8958
1393.7057
1396.2334
1396.3421
1397.8443
1399.2345
1400.0391
1401.8903
1408.5734
1411.4858
1432.7758
1434.8090
1443.9239
1457.2437
1458.3753
1460.8711
1461.5354
1463.5643
1464.2202
1472.1176
1474.2048
1477.3940
1507.5747
1507.8832
1510.1029
1511.3585
1635.8696
1636.8531
1638.2271
1639.6287
1640.3738
1654.7494
1654.7812
1655.5554
1655.8843
3012.8054
3017.8621
3027.5413
3033.0306
3054.3035
3074.5172
3103.1892
3120.5029
3137.5134
3146.0165
3150.8325
3150.9924
3160.0526
3162.8279
3169.8147
3170.0808
3172.8876
3174.2430
3176.0227
3178.0278
3180.6418
3182.6088
3182.7125
3185.4587
3187.4915
3189.2329
3190.1945
3190.4026
3194.5067
3194.9744
3196.0062
3196.7766
3197.1770
3205.8889
3261.5674
3285.0190
3446.1084
Report data
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