GENERAL INFO
Title:
/Catalytic_cycle_1 I3_Si_Up_Trans_1
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19490
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Fianchini, Mauro
Formula:
C30H29N3O2
Calculation type:
Geometry optimization Minimum
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:
-1473.65646272
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4024
-5.1773
-0.7685
6.8393
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-163.0041
-200.3315
-199.8905
-9.9631
-3.6753
-0.6138
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1473.65646272
Eh
Zero-point correction
0.531731
Eh
Thermal correction to Energy
0.561486
Eh
Thermal correction to Enthalpy
0.562430
Eh
Thermal correction to Gibbs Free Energy
0.469332
Eh
Sum of electronic and zero-point Energies
-1473.124731
Eh
Sum of electronic and thermal Energies
-1473.094977
Eh
Sum of electronic and thermal Enthalpies
-1473.094033
Eh
Sum of electronic and thermal Free Energies
-1473.187131
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.0657
28.7001
29.3688
34.1759
41.4947
45.1270
55.3178
60.2081
71.4647
79.7292
95.2363
116.3915
136.5697
146.4152
148.0190
170.4689
186.2989
195.3990
203.3499
217.4491
221.7408
242.6816
244.6900
267.1341
282.4718
287.0442
295.6699
316.7579
329.3968
354.6440
372.5497
401.9114
418.5449
423.3529
447.5060
453.5330
474.8331
480.9890
485.7388
497.5842
508.7326
522.1378
530.1516
541.9884
583.4251
587.2043
593.0989
598.5829
608.8771
615.6610
625.1871
630.1775
664.3150
684.7366
718.9059
725.3247
728.0913
751.8493
759.6764
772.2808
777.7181
791.3155
803.0635
818.7200
831.1674
838.5068
866.6709
877.9751
881.5817
889.4130
892.4722
897.5113
925.5543
931.4652
955.9565
959.5885
965.1903
975.8797
1011.6472
1015.7905
1019.8393
1026.4965
1029.4276
1038.4440
1039.1071
1046.2399
1050.2988
1052.2452
1055.6072
1056.6323
1059.3710
1059.9396
1062.9497
1066.9477
1070.1644
1075.1211
1109.1720
1113.0762
1134.9455
1142.4149
1152.3258
1159.4048
1178.1207
1190.1303
1191.2341
1202.4710
1217.9543
1222.9757
1223.7811
1233.9611
1253.4023
1261.6751
1268.6841
1274.4229
1295.9521
1307.1404
1313.1099
1320.8953
1329.5133
1335.3781
1342.0575
1358.4069
1359.5422
1370.7837
1372.1576
1375.0808
1391.1061
1395.6158
1405.9770
1409.1433
1416.3048
1440.0501
1440.6059
1443.2150
1448.5927
1454.3243
1458.8753
1463.6623
1465.1943
1470.1283
1482.6266
1490.1898
1507.0312
1507.7742
1528.0736
1532.3248
1534.2733
1538.0762
1578.1544
1670.8267
1681.9059
1686.6731
1692.2123
1695.2431
1699.3291
1699.9301
1742.3458
3039.8068
3054.0905
3057.3650
3068.8545
3074.5325
3084.1555
3108.0517
3122.9827
3125.4507
3133.9719
3149.4341
3152.8147
3160.1018
3172.9185
3175.6301
3176.0256
3185.5735
3186.4874
3192.5434
3202.6050
3204.6318
3205.1030
3205.9752
3213.1882
3215.5688
3222.9641
3223.1819
3233.6856
3233.9435
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4024
-5.1773
-0.7685
6.8393
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-163.0041
-200.3315
-199.8905
-9.9631
-3.6753
-0.6138
Report data
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