GENERAL INFO
Title:
C01
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200635
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C29H30ClNOP2Ru
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:
-2489.80683223
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2489.80683223
Eh
Zero-point correction
0.518433
Eh
Thermal correction to Energy
0.552109
Eh
Thermal correction to Enthalpy
0.553053
Eh
Thermal correction to Gibbs Free Energy
0.450531
Eh
Sum of electronic and zero-point Energies
-2489.288399
Eh
Sum of electronic and thermal Energies
-2489.254723
Eh
Sum of electronic and thermal Enthalpies
-2489.253779
Eh
Sum of electronic and thermal Free Energies
-2489.356301
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.3239
24.3417
38.1589
39.6419
40.9109
44.4007
47.0690
48.1490
48.7644
57.2311
60.9148
70.7724
82.9639
96.1231
112.0233
124.4923
150.4152
164.5752
172.6162
175.0279
189.7349
202.9499
203.5518
214.9706
224.8834
228.6479
250.1059
271.5208
272.2694
284.5716
290.1568
313.6528
352.4341
369.7194
390.0791
403.2640
403.5757
409.5399
409.5721
430.9442
434.4618
438.6193
455.0243
480.0844
482.0738
514.0846
515.2572
524.8215
537.1496
553.5604
566.3638
601.8405
625.0890
625.1187
625.7610
626.0128
669.5197
678.2012
700.9895
712.5753
712.6283
715.4391
716.3941
718.1909
718.7523
720.3070
721.1013
755.7366
757.0575
768.5083
768.7820
788.3972
819.9861
838.7123
856.1923
856.2975
864.7505
864.7704
927.2471
927.5353
943.9868
944.0571
948.0293
950.2472
971.7820
989.8756
990.0440
994.6200
999.1006
999.2393
1012.1048
1012.6233
1013.6316
1013.9532
1014.6780
1014.6809
1022.0765
1022.1746
1041.9816
1051.2705
1051.2860
1054.5504
1054.8701
1084.8386
1094.6647
1095.4155
1105.2135
1106.0795
1114.3279
1124.5461
1124.8843
1128.7256
1129.1193
1146.6814
1156.2561
1156.3412
1156.7494
1156.7664
1179.1555
1179.5743
1190.7178
1191.2253
1201.8414
1233.4875
1262.6487
1288.9862
1310.1673
1310.4449
1319.3244
1321.9916
1322.3403
1340.9517
1390.5899
1396.5151
1397.6808
1400.2447
1400.6176
1407.8136
1410.9200
1436.1244
1444.6235
1462.7763
1463.1756
1465.7830
1465.9310
1490.5056
1507.3333
1507.3570
1514.4586
1514.4656
1639.0020
1639.4424
1641.7322
1641.8511
1655.7042
1655.8105
1657.4760
1657.5719
1978.4102
1997.7242
3023.9073
3024.0726
3058.7416
3058.9422
3114.2988
3116.2382
3137.6094
3137.7414
3156.6202
3156.6589
3161.8010
3161.8295
3168.8301
3169.0193
3173.3955
3173.4001
3179.0306
3179.0447
3181.2940
3181.3239
3188.2042
3188.2203
3188.7841
3188.8185
3198.0373
3198.0661
3198.3004
3198.3780
3499.6353
Report data
This HTML file