GENERAL INFO
Title:
C55
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200581
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C34H35Cl2NP2RuS
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:
-3466.20129356
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3466.20129356
Eh
Zero-point correction
0.606299
Eh
Thermal correction to Energy
0.646542
Eh
Thermal correction to Enthalpy
0.647486
Eh
Thermal correction to Gibbs Free Energy
0.533557
Eh
Sum of electronic and zero-point Energies
-3465.594994
Eh
Sum of electronic and thermal Energies
-3465.554752
Eh
Sum of electronic and thermal Enthalpies
-3465.553808
Eh
Sum of electronic and thermal Free Energies
-3465.667736
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.2009
25.7966
30.0758
35.3119
40.9002
48.2556
54.5254
62.3405
64.8936
72.6477
74.3938
88.7610
96.9227
103.1675
106.0635
109.1378
116.9025
119.9419
133.2093
141.5918
145.7921
151.8047
162.7394
173.7346
185.7966
208.6212
212.5742
216.6900
220.8961
231.1715
232.2444
239.0931
248.9299
254.6310
261.2851
266.0598
270.2164
274.8633
298.1173
298.7736
309.3795
318.1488
344.5930
354.5859
359.4130
403.3548
407.1683
407.9838
417.6321
420.3611
424.4123
446.7768
451.2661
455.7501
460.6197
491.4438
495.6214
506.3069
508.7039
521.2728
539.1849
561.9799
575.6119
601.8252
623.6397
624.4540
626.1535
626.3822
657.1765
683.2698
686.2302
699.7262
702.0930
705.9307
712.4176
714.7067
716.2732
720.3582
723.5082
737.5773
740.9527
753.8593
756.7885
757.1870
760.7886
762.5464
768.5397
831.4163
844.7065
858.7976
861.4399
865.2295
866.6067
868.7046
927.3992
930.7237
935.9721
942.4312
943.3193
948.9704
952.8403
971.5700
982.2470
990.2326
991.5853
996.7595
997.6964
998.3585
1011.0319
1011.6995
1011.9031
1013.3505
1013.4203
1013.8598
1016.5351
1017.9636
1019.7367
1052.4930
1053.2013
1053.8706
1054.5660
1062.3255
1081.1867
1092.8459
1097.4722
1101.0312
1101.5997
1107.3542
1114.5744
1116.7731
1121.9226
1122.6331
1131.7273
1136.6309
1154.5256
1154.6275
1155.5878
1156.4933
1158.6450
1177.8146
1184.3425
1187.5137
1189.5074
1192.1504
1196.8026
1252.6300
1266.3843
1281.8130
1299.8592
1309.5657
1311.6682
1312.4996
1315.4006
1319.2003
1324.7720
1380.5088
1393.2149
1394.3271
1395.7413
1396.5637
1400.7824
1402.2862
1413.1906
1419.0443
1419.1945
1439.0141
1458.8810
1459.1333
1462.9159
1464.4207
1479.3800
1508.3339
1508.4313
1508.9025
1512.6953
1517.4659
1607.1977
1634.1156
1635.1339
1636.4439
1638.5923
1653.2237
1653.5166
1654.3128
1655.2097
1656.5623
1659.5236
3044.9030
3049.9971
3050.3765
3072.9702
3116.5166
3131.6004
3151.6671
3155.1175
3163.2308
3169.4637
3172.3595
3174.3679
3174.9264
3176.1569
3176.4663
3181.4906
3182.1867
3182.4419
3184.0841
3186.8933
3189.3490
3189.9245
3190.2414
3193.7959
3194.2997
3196.8840
3198.3176
3199.0059
3200.2827
3200.4217
3202.4201
3209.8836
3221.2061
3410.9810
3536.5208
Report data
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