GENERAL INFO
Title:
/Gaussian TS1
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/217038
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
von Wolff, Niklas
Formula:
C22H41N2O2PRu
Calculation type:
Geometry optimization TS
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
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:
-1558.33475226
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1558.33475226
Eh
Zero-point correction
0.592591
Eh
Thermal correction to Energy
0.626188
Eh
Thermal correction to Enthalpy
0.627132
Eh
Thermal correction to Gibbs Free Energy
0.532252
Eh
Sum of electronic and zero-point Energies
-1557.742162
Eh
Sum of electronic and thermal Energies
-1557.708564
Eh
Sum of electronic and thermal Enthalpies
-1557.707620
Eh
Sum of electronic and thermal Free Energies
-1557.802500
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-520.1315
41.7442
50.1034
62.3974
69.7088
77.6012
80.0286
86.7334
94.5243
106.9365
113.7026
123.3965
128.6372
135.3087
147.7054
161.1821
172.1532
179.2890
180.6108
192.8008
195.6078
203.5524
212.7536
221.6006
223.5909
233.9031
237.5163
240.3560
247.8556
255.3584
262.1105
273.1113
277.9212
297.0377
316.7805
320.7666
325.3342
330.2526
337.9870
338.2928
348.1936
365.2589
380.9366
390.0739
396.7485
409.1038
419.1273
429.2029
437.1164
461.0884
469.8142
486.1471
502.9988
513.6207
542.9092
551.3175
555.5559
576.6766
586.7692
598.1127
615.1462
644.9076
663.4527
715.5520
761.2712
770.7172
776.7364
778.4908
786.3809
795.6617
802.2514
823.3707
833.2404
841.4995
842.8319
850.3112
898.9815
907.3314
912.7707
944.3815
946.6218
947.2327
950.8527
955.1538
960.9640
968.2688
979.4018
999.3722
1005.9029
1018.9352
1021.4639
1025.6992
1031.0889
1035.1177
1045.8536
1053.6556
1068.9264
1086.4674
1102.6869
1104.5864
1107.7958
1136.0478
1152.4608
1160.7030
1166.5082
1183.1275
1190.8388
1193.1046
1197.3141
1216.4814
1230.6251
1232.8422
1237.1045
1240.2345
1285.8327
1304.6840
1321.5211
1323.3870
1339.9165
1347.0639
1350.3376
1355.5261
1358.9817
1362.4246
1366.7754
1373.0469
1376.5046
1383.1307
1385.8016
1387.3685
1393.5530
1396.0527
1399.1901
1405.9438
1411.9014
1414.5164
1427.0965
1428.1181
1428.9170
1430.5380
1433.1285
1435.4247
1436.8836
1437.2614
1438.4979
1443.4238
1445.1907
1448.6023
1451.2309
1451.7001
1453.4547
1456.9663
1458.4892
1460.0734
1463.7745
1464.3097
1507.1819
1636.4597
1662.2498
1693.1810
1881.1379
1963.4754
2821.6480
2997.0039
3014.1143
3023.4510
3023.6659
3023.9034
3026.7313
3027.0067
3032.0830
3036.8060
3041.7985
3044.4142
3049.0937
3063.8966
3089.7888
3097.9494
3122.7673
3123.7934
3124.6579
3125.2389
3129.5210
3129.5689
3132.0688
3132.1668
3137.2780
3143.9615
3147.2291
3154.0825
3154.9488
3158.8409
3160.8833
3162.3073
3164.2049
3168.1333
3169.7858
3187.7506
3189.2480
3201.5484
3207.9081
Report data
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