GENERAL INFO
Title:
/Catalytic_cycle_1 I3_Si_Down_Cis_1
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19505
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:
-1473.66762024
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3861
-2.9489
6.6841
7.6855
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-172.2590
-202.3528
-212.3692
0.2693
-6.8013
8.9270
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1473.66762024
Eh
Zero-point correction
0.532461
Eh
Thermal correction to Energy
0.561894
Eh
Thermal correction to Enthalpy
0.562838
Eh
Thermal correction to Gibbs Free Energy
0.472119
Eh
Sum of electronic and zero-point Energies
-1473.135159
Eh
Sum of electronic and thermal Energies
-1473.105727
Eh
Sum of electronic and thermal Enthalpies
-1473.104782
Eh
Sum of electronic and thermal Free Energies
-1473.195501
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.2579
29.0868
36.8990
44.2045
51.7213
52.8031
68.5668
77.4031
82.8965
84.3799
99.0404
122.7114
142.3666
162.2206
172.3959
173.7667
183.8838
201.1273
206.3955
210.1200
222.9569
240.6947
251.5937
261.0616
282.0200
289.9962
318.7050
322.0607
332.7639
353.2598
363.4614
369.2360
414.4392
422.6933
427.4559
446.2300
463.2848
471.4326
504.0566
510.3531
522.6921
529.5509
533.6116
541.9608
581.9981
586.2375
588.7510
599.9960
607.0693
627.6176
632.2406
642.8482
654.6642
707.1126
717.0021
722.5661
731.3910
743.4381
753.5296
777.0907
782.4572
788.3289
803.4430
813.7066
837.2388
845.7194
853.9235
885.4729
886.3754
891.2616
906.7377
920.6977
930.6760
957.2013
958.7804
959.4456
982.2236
985.8876
1010.7004
1020.7574
1024.0009
1025.1000
1028.7828
1030.1450
1039.9235
1044.6974
1047.1103
1049.9249
1052.0911
1055.6879
1057.2347
1060.2635
1064.9061
1067.8210
1079.1115
1097.9347
1099.3838
1118.9203
1149.5332
1150.5634
1152.7272
1156.9223
1167.0408
1178.8071
1187.3540
1191.2444
1195.1711
1217.8978
1225.6484
1227.3809
1247.6773
1257.6446
1263.0102
1274.5494
1295.4712
1311.5711
1314.5574
1328.8533
1334.8210
1337.8369
1341.9765
1347.0107
1363.1697
1364.4755
1370.1411
1380.8293
1392.2772
1395.6824
1408.8135
1415.4015
1434.1627
1439.7917
1446.2243
1449.7909
1452.6594
1454.1458
1456.8243
1462.6995
1470.0364
1470.8620
1475.0784
1492.2214
1509.4384
1510.6158
1523.9495
1528.9401
1535.6150
1536.8273
1577.1631
1672.8559
1677.7607
1681.4654
1689.7498
1693.3126
1697.7009
1702.3609
1719.8858
3057.0267
3062.7835
3065.0077
3065.2734
3065.4823
3081.1840
3125.4914
3136.3947
3138.0477
3140.9664
3145.0697
3150.6718
3165.3238
3169.9232
3172.1322
3173.7268
3181.7771
3193.5622
3195.7145
3202.4772
3207.0991
3211.8342
3214.3556
3214.7458
3215.2521
3217.8397
3224.6482
3226.5123
3233.5182
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3861
-2.9489
6.6841
7.6855
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-172.2588
-202.3527
-212.3691
0.2693
-6.8013
8.9270
Report data
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