GENERAL INFO
Title:
TS4BBn
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/195064
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
von Wolff, Niklas
Formula:
C25H39N2O4PRu
Calculation type:
Geometry optimization TS
Method(s):
RM06L - Grimme-D3
Temperature
388.150 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:
-1823.35744249
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1823.35744249
Eh
Zero-point correction
0.603372
Eh
Thermal correction to Energy
0.662094
Eh
Thermal correction to Enthalpy
0.663323
Eh
Thermal correction to Gibbs Free Energy
0.504581
Eh
Sum of electronic and zero-point Energies
-1822.754071
Eh
Sum of electronic and thermal Energies
-1822.695348
Eh
Sum of electronic and thermal Enthalpies
-1822.694119
Eh
Sum of electronic and thermal Free Energies
-1822.852862
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-662.0098
32.1904
35.0531
40.7279
46.0174
55.7483
58.1330
71.6628
76.0796
88.8627
98.1199
103.8630
110.1147
114.9056
127.9027
130.2756
140.4296
150.7688
158.9763
168.0263
188.3299
197.3956
198.4503
205.2056
212.8020
232.0896
242.2992
245.9306
258.1657
263.0834
264.0610
271.8327
280.0988
281.0270
287.0837
294.7921
308.1296
318.2817
320.8909
328.3314
356.5552
357.9473
374.4704
380.2551
398.1524
401.2360
402.8214
415.4017
418.8445
434.6321
457.4518
464.3214
467.2758
486.7971
488.3038
503.2350
507.9346
540.3498
545.9472
575.1326
578.2353
595.5084
598.1335
610.5750
622.4992
633.9438
645.1834
648.1689
698.1550
721.7262
736.5090
742.3375
756.7052
758.8011
776.4709
785.8744
792.4421
828.6793
835.3204
843.4577
845.2880
869.5722
901.4078
921.2210
928.6541
941.6016
953.4577
955.7432
958.8196
962.5163
963.7012
970.5888
976.6466
992.3781
996.6990
1011.0490
1014.2167
1019.0810
1021.9707
1022.4890
1034.0872
1041.1026
1041.4358
1044.5452
1048.3155
1049.0934
1052.3587
1060.6081
1090.1049
1094.9055
1111.3916
1113.8607
1158.3371
1169.4811
1175.3802
1181.5414
1198.6486
1201.2927
1207.6143
1208.7751
1209.8531
1220.4275
1228.1362
1230.3543
1231.9068
1239.0027
1244.1029
1260.0917
1284.4357
1297.3816
1311.3932
1329.4523
1332.3176
1349.1517
1351.8575
1369.6382
1380.8749
1394.0180
1400.9655
1404.4587
1408.5804
1412.1284
1419.0204
1422.1700
1428.3230
1431.8515
1451.7801
1463.0395
1468.7251
1476.5465
1477.5973
1478.6514
1482.2917
1483.9821
1485.0735
1485.7347
1489.7429
1493.3258
1495.3015
1498.5508
1505.5820
1506.1862
1506.5142
1507.6198
1510.2108
1541.6244
1614.1788
1636.3695
1645.0343
1647.5528
1661.1985
1846.8296
1952.5108
2969.4064
2991.6974
3027.1953
3038.9992
3041.1059
3042.2599
3044.0927
3044.4260
3048.4418
3052.2484
3078.0008
3101.7865
3110.6653
3118.1974
3119.4408
3124.1673
3126.8970
3127.9940
3131.6616
3134.6435
3143.2900
3150.5113
3157.3209
3157.7500
3160.3632
3163.4700
3172.3207
3182.1716
3187.8321
3191.1873
3194.3939
3203.7170
3209.3569
3215.8201
3301.3652
3714.5697
3765.3568
Report data
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