GENERAL INFO
Title:
TS4
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/24774
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Villar-Yanez, Alba
Formula:
C24H29N3O4
Calculation type:
Geometry optimization TS
Method(s):
RwB97XD - Grimme-D2
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
Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1397.14131478
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.2533
-3.3790
-3.3291
7.8488
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.4729
-175.3585
-177.6020
-10.5544
11.4583
10.2678
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1397.14131478
Eh
Zero-point correction
0.504982
Eh
Thermal correction to Energy
0.531976
Eh
Thermal correction to Enthalpy
0.532921
Eh
Thermal correction to Gibbs Free Energy
0.442687
Eh
Sum of electronic and zero-point Energies
-1396.636332
Eh
Sum of electronic and thermal Energies
-1396.609338
Eh
Sum of electronic and thermal Enthalpies
-1396.608394
Eh
Sum of electronic and thermal Free Energies
-1396.698627
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-456.2368
9.9405
13.1827
24.1967
34.1135
35.6736
42.7297
52.9837
61.3372
72.7320
84.7190
93.9107
100.1681
109.3594
128.9631
146.2824
168.7770
193.0446
204.1011
225.5306
253.0748
275.3130
283.3871
317.6159
323.1619
324.9212
343.9724
355.3046
370.6225
414.6141
418.5915
422.1373
434.0815
468.0475
472.6921
482.9777
495.9350
518.4273
572.6519
578.6914
611.2658
624.1357
631.5376
635.9776
636.9011
641.4475
692.0057
717.9840
719.3876
726.9834
731.9529
759.5502
777.5544
784.9931
802.6459
806.8348
847.2484
849.5620
874.0696
880.1639
899.8949
911.0899
916.2320
920.4594
930.6757
940.3093
944.1341
959.3581
968.1803
995.7535
1006.6359
1012.4130
1018.1472
1021.6367
1023.3449
1030.0444
1033.9264
1041.6396
1047.0627
1059.3357
1062.3599
1067.1130
1095.6890
1110.8238
1113.8072
1121.5283
1122.7671
1133.0383
1142.6084
1144.1799
1171.3438
1175.5310
1176.9308
1177.6086
1202.7009
1210.7609
1211.2470
1217.8110
1222.7769
1232.4324
1249.8318
1251.1881
1260.5658
1266.5019
1281.4482
1290.0420
1303.9533
1304.9961
1310.8091
1311.4945
1326.1664
1339.4637
1347.6351
1355.5330
1362.0181
1364.7826
1367.8582
1390.9520
1395.1924
1396.3342
1405.2531
1410.3817
1421.6089
1432.8277
1441.9480
1474.1832
1476.0155
1477.7751
1483.1770
1484.9834
1490.2904
1495.3450
1498.5378
1510.6556
1518.5271
1537.4300
1539.2293
1565.1449
1630.0728
1656.1131
1658.5875
1675.3408
1679.1483
1702.7091
1808.1909
1823.1643
2855.3361
2922.4806
3016.2723
3023.3024
3025.2210
3026.9087
3063.1652
3068.2091
3070.9519
3093.0036
3108.1211
3109.4265
3115.9833
3117.8857
3125.5308
3132.2346
3151.9637
3188.0333
3189.6637
3194.1038
3197.6940
3202.9992
3206.5395
3212.7253
3213.5605
3218.7092
3219.6434
3345.0364
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.2533
-3.3790
-3.3291
7.8488
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.4729
-175.3585
-177.6021
-10.5544
11.4583
10.2678
Report data
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