GENERAL INFO
Title:
/Catalytic_cycle_4 T4Anti_Si_Up_Cis_4
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19378
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Fianchini, Mauro
Formula:
C38H37N3O3
Calculation type:
Single point TS
Method(s):
RM062X - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
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:
-1858.06339271
Eh
Zero-point correction
0.673076
Eh
Thermal correction to Energy
0.710995
Eh
Thermal correction to Enthalpy
0.711939
Eh
Thermal correction to Gibbs Free Energy
0.602735
Eh
Sum of electronic and zero-point Energies
-1857.390317
Eh
Sum of electronic and thermal Energies
-1857.352397
Eh
Sum of electronic and thermal Enthalpies
-1857.351453
Eh
Sum of electronic and thermal Free Energies
-1857.460658
Eh
Energy
Value
Units
IR spectrum
Selected frequency:
.... select ....
Base
-348.2796
14.9971
26.2045
32.6943
35.4979
45.4607
50.5933
57.1039
61.8322
65.0680
72.3924
78.1112
81.7568
97.1619
105.7966
112.0691
121.1017
129.4079
131.7159
140.3767
145.9474
157.7270
169.3265
175.2719
184.9025
199.2631
205.2862
225.0147
227.4859
236.1848
242.8475
249.6865
268.2084
281.9268
283.7972
299.1212
314.1582
318.2869
330.2224
337.0806
341.6267
378.3871
395.6262
405.2849
407.0143
423.2731
424.9836
442.0439
448.8777
456.2850
460.1543
489.4606
495.3024
504.4708
520.1907
524.1029
528.5952
533.7334
554.7976
566.4040
568.4067
590.6931
602.1222
610.0724
617.6943
626.6593
627.6358
633.7006
682.2763
691.0919
706.4498
720.9866
724.9965
729.5491
739.6155
748.6315
750.8351
770.2753
775.1732
776.4247
798.1291
812.5660
819.6061
831.2734
838.1862
857.9176
868.6766
873.0594
876.6466
886.9450
888.4768
895.2738
897.5697
920.1260
920.6843
930.4641
938.5510
957.1985
963.4253
970.8852
979.0211
1002.3127
1007.9370
1008.5504
1017.0135
1018.3342
1024.2075
1026.2213
1029.5008
1036.1299
1036.7537
1038.6420
1045.3186
1046.5616
1049.5931
1053.2109
1053.4032
1057.6375
1062.7342
1064.1168
1066.2170
1072.7275
1084.6103
1088.6933
1101.7799
1105.4905
1110.1739
1122.1274
1154.4315
1154.9049
1157.1400
1161.9272
1180.5323
1186.8118
1191.9847
1198.7108
1208.5729
1215.0895
1230.5106
1241.4441
1242.4338
1260.0112
1262.6932
1274.0803
1282.8402
1288.7761
1303.4830
1314.2615
1315.6915
1316.9181
1321.9454
1331.0363
1337.7521
1341.0796
1351.1905
1356.0968
1363.8508
1369.6174
1372.4787
1381.6373
1382.8215
1384.5202
1397.4192
1411.6089
1414.9192
1417.9917
1436.6021
1442.9636
1444.3928
1449.6100
1454.9150
1455.6194
1462.8237
1465.2954
1469.8944
1471.6102
1472.3507
1478.2739
1480.2209
1483.1046
1506.1566
1508.2498
1509.0672
1519.2290
1523.4916
1531.5418
1536.4560
1537.3146
1565.5215
1608.8253
1656.2747
1663.3844
1679.8608
1680.5953
1691.1788
1694.0917
1696.1716
1700.9867
1702.5631
1707.1465
3049.3409
3051.7096
3058.5944
3065.2518
3067.0384
3073.7786
3084.2372
3125.0295
3133.7326
3138.0852
3140.4723
3146.9431
3148.0683
3149.9008
3173.1203
3173.4694
3177.9150
3178.2675
3182.9990
3183.3797
3186.9060
3193.4271
3201.0962
3204.5921
3205.4220
3207.0187
3208.4414
3214.5061
3216.4132
3218.2094
3219.4348
3224.3650
3227.6827
3234.5534
3237.3954
3255.7139
3264.9585
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7138
4.5982
4.4137
6.6001
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-228.8690
-261.5249
-244.5966
-12.4922
-13.8861
7.3101
Report data
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