GENERAL INFO
Title:
/Catalytic_cycle_4 T4Syn_Re_Down_Trans_4
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19359
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Fianchini, Mauro
Formula:
C38H37N3O3
Calculation type:
Geometry optimization TS
Method(s):
RM062X - 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
DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1858.04325841
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0516
6.3399
9.8886
11.9242
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-238.6736
-246.6185
-275.0427
-7.0057
-1.1825
-9.0837
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1858.04325841
Eh
Zero-point correction
0.673179
Eh
Thermal correction to Energy
0.710424
Eh
Thermal correction to Enthalpy
0.711368
Eh
Thermal correction to Gibbs Free Energy
0.605851
Eh
Sum of electronic and zero-point Energies
-1857.370079
Eh
Sum of electronic and thermal Energies
-1857.332835
Eh
Sum of electronic and thermal Enthalpies
-1857.331891
Eh
Sum of electronic and thermal Free Energies
-1857.437407
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-406.2898
23.4541
28.9469
36.7588
45.2762
58.1495
61.4772
68.6353
72.8552
82.2431
83.0806
91.9338
97.7569
103.3037
113.3908
123.3524
128.1608
145.7070
148.0677
154.6579
171.5386
181.8954
190.1899
194.6196
206.0442
215.4322
219.2274
228.9698
243.6785
249.3703
258.2230
261.5665
266.4813
280.1218
285.7897
296.0713
316.9837
328.9178
334.5309
343.8431
350.7699
371.1442
377.7181
391.0840
411.7492
414.4791
425.2411
436.5709
457.7135
461.4248
473.6608
483.3384
492.6432
504.4591
518.9868
532.4397
538.1761
542.3497
547.0763
574.4588
580.7569
590.5503
595.2931
598.9632
607.3544
618.0335
630.2374
633.4565
652.8759
662.8671
678.7527
712.6921
723.4588
731.1746
732.5950
741.3968
752.1990
767.2893
770.3139
774.8579
787.8095
800.2118
810.4035
813.7096
831.6954
849.0354
855.0789
884.3997
887.9969
888.7001
891.5911
901.1421
906.5314
924.6184
927.9476
928.6581
951.7905
962.6084
966.8915
973.7349
984.9447
989.2137
1007.4500
1013.6631
1021.0456
1022.9546
1025.8435
1028.5304
1029.0093
1033.6662
1036.5363
1045.0203
1049.1567
1049.7589
1052.7353
1053.8927
1055.6757
1057.5041
1060.3012
1062.8372
1063.2843
1067.2213
1085.5103
1086.3328
1097.2524
1112.0119
1119.3245
1142.6041
1152.9122
1153.7794
1157.5426
1168.2983
1185.2059
1189.7579
1190.9262
1196.2455
1207.7612
1217.6184
1225.6142
1236.9269
1250.7940
1256.8711
1258.3552
1262.1623
1273.5799
1277.9421
1295.5184
1303.1767
1313.5675
1315.4294
1322.3508
1329.2395
1339.4266
1343.4851
1351.3111
1357.6889
1369.8253
1370.4989
1378.8159
1380.6655
1388.4014
1388.9952
1391.1422
1407.0126
1412.1939
1412.9762
1423.5691
1439.8144
1441.6014
1448.5483
1449.7892
1451.0663
1457.1129
1457.3826
1459.9546
1466.5179
1468.6043
1470.3039
1473.4475
1473.7166
1495.6074
1501.9064
1505.9250
1508.9387
1511.8613
1528.0796
1531.3106
1532.7137
1584.9793
1601.1733
1652.1600
1658.2273
1676.1869
1686.5400
1688.3958
1689.7756
1698.0225
1700.7604
1708.1581
1733.5256
3047.4123
3054.7489
3058.0593
3066.6778
3071.8992
3078.4332
3091.1203
3123.1777
3136.8189
3136.9740
3140.4438
3141.2399
3148.5270
3150.3504
3153.8365
3167.6153
3167.9756
3169.1363
3169.4092
3171.5137
3171.8832
3175.1626
3186.3184
3186.4536
3201.1285
3203.4910
3205.9613
3212.1906
3212.9821
3214.8336
3222.8034
3224.1787
3224.3190
3232.3999
3233.2586
3240.8545
3289.1403
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0516
6.3399
9.8885
11.9242
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-238.6735
-246.6185
-275.0426
-7.0058
-1.1825
-9.0836
Report data
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