GENERAL INFO
Title:
C68
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200568
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C27H34Cl2NO2PRuS
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:
-3008.08772376
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3008.08772376
Eh
Zero-point correction
0.562997
Eh
Thermal correction to Energy
0.598790
Eh
Thermal correction to Enthalpy
0.599734
Eh
Thermal correction to Gibbs Free Energy
0.496376
Eh
Sum of electronic and zero-point Energies
-3007.524727
Eh
Sum of electronic and thermal Energies
-3007.488934
Eh
Sum of electronic and thermal Enthalpies
-3007.487990
Eh
Sum of electronic and thermal Free Energies
-3007.591347
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.1058
32.5185
38.6535
48.8369
54.7920
58.3895
64.8637
73.4120
81.2242
84.6284
91.9522
96.7416
112.9958
118.1513
121.7863
135.4549
143.2913
149.4133
158.9044
173.5685
187.1874
196.4648
204.9410
207.0876
217.2910
219.1641
224.2989
241.0181
248.3447
254.3730
259.8016
262.2222
267.3330
283.4034
291.3216
291.5026
306.4286
324.5855
333.7108
364.8966
366.7085
407.8486
408.2669
412.8225
416.0966
428.3526
441.9722
446.5061
454.7514
463.7519
472.2648
488.0616
505.5898
527.4513
534.7693
544.3886
555.2718
572.7923
604.2289
624.7326
625.6815
634.7927
677.3206
691.4669
706.5213
709.0499
710.7529
713.4039
716.2590
758.2442
762.1915
765.2346
770.0573
799.4831
847.7147
857.2042
860.8270
864.2957
865.4144
889.7044
894.4599
914.3105
914.9329
933.4221
934.6836
943.4134
958.3879
965.0422
975.3930
984.2181
990.7340
998.1710
1001.3360
1011.2739
1011.9767
1012.2012
1014.1044
1017.9950
1022.4304
1043.5368
1053.9461
1054.8311
1061.3978
1071.0000
1071.6253
1079.6416
1086.9559
1102.4075
1103.4310
1114.7673
1115.9528
1120.8296
1123.8728
1134.6376
1144.2987
1151.8317
1155.5843
1156.7688
1161.1804
1171.7610
1190.4379
1195.7573
1213.0830
1218.2883
1237.1052
1257.8296
1267.9340
1276.3161
1280.8353
1292.3786
1305.0455
1310.7529
1319.9192
1326.1701
1327.0797
1349.7875
1360.2707
1373.9632
1374.7484
1377.2229
1387.2912
1388.9287
1393.4697
1395.2546
1396.5636
1396.8417
1398.4212
1404.5647
1424.8382
1435.5400
1443.5068
1446.1002
1456.8973
1459.5686
1461.1839
1463.3130
1470.1826
1495.1717
1505.8679
1509.7943
1511.0349
1632.7235
1636.5829
1637.8380
1653.6601
1655.4353
1659.9400
2998.3248
3020.5986
3030.0030
3033.9023
3039.0258
3039.6091
3050.4545
3052.2945
3061.9563
3107.6588
3108.1571
3109.8075
3113.6127
3121.4466
3169.3017
3170.3154
3172.5417
3176.8244
3180.6697
3181.3658
3182.1489
3187.7106
3189.7423
3190.7567
3195.0709
3196.8815
3199.0682
3200.0088
3201.6139
3202.6522
3207.5747
3209.9481
3437.5617
3685.0913
Report data
This HTML file