GENERAL INFO
Title:
/Catalytic_cycle_1 I1_Cis_1
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19515
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:
-1473.63619058
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2874
-3.4236
5.8461
6.7809
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-190.1054
-198.6218
-198.1256
-2.7172
-26.5012
7.1450
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1473.63619058
Eh
Zero-point correction
0.531129
Eh
Thermal correction to Energy
0.560634
Eh
Thermal correction to Enthalpy
0.561578
Eh
Thermal correction to Gibbs Free Energy
0.470695
Eh
Sum of electronic and zero-point Energies
-1473.105062
Eh
Sum of electronic and thermal Energies
-1473.075557
Eh
Sum of electronic and thermal Enthalpies
-1473.074613
Eh
Sum of electronic and thermal Free Energies
-1473.165496
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.3567
32.1369
38.6615
42.8660
48.5158
57.7002
75.9308
79.1127
95.4124
100.7915
111.8314
122.2646
125.5730
134.2299
139.3493
165.9474
185.1811
190.8323
205.8067
213.0025
230.0107
248.5555
252.3233
259.8009
279.8529
283.9785
289.0317
303.8943
319.6116
325.9016
381.1269
400.7596
417.5931
420.3627
434.8114
454.1999
456.1024
489.2575
500.8823
505.6969
516.1571
520.7817
530.5866
536.7483
560.0484
583.3089
589.3111
598.9716
606.4860
616.7708
627.5655
631.2052
699.8923
711.7472
724.0461
728.5107
734.8519
756.3001
768.4609
777.2570
786.9247
811.7451
817.0307
840.4890
863.1362
872.2751
875.4806
883.3997
884.5345
885.4679
906.6401
920.0098
935.2402
954.5723
957.2378
959.7465
968.2768
982.2202
1010.7006
1018.3541
1019.3050
1020.8030
1027.0641
1028.8400
1033.1820
1039.9323
1045.0395
1049.0032
1049.6956
1050.6018
1059.7556
1062.0021
1065.4100
1067.6825
1069.6654
1098.2637
1099.7456
1110.4152
1134.8635
1148.2355
1153.5710
1160.5566
1178.3427
1189.4890
1191.7530
1202.1059
1203.0902
1223.1851
1234.4816
1244.9258
1258.5221
1260.5817
1271.3568
1289.4840
1291.3431
1299.4469
1308.0168
1320.5691
1323.2326
1329.5854
1335.0063
1343.0809
1347.7180
1354.6012
1362.2970
1368.0156
1370.9451
1374.9731
1390.0488
1394.7031
1405.4951
1415.4746
1436.1583
1438.8813
1446.8305
1454.2205
1456.6070
1458.5221
1462.6538
1469.4184
1484.7487
1487.4260
1506.7778
1512.0108
1524.1459
1537.0500
1539.7604
1543.0260
1577.1239
1665.6548
1681.1561
1689.6859
1694.1347
1696.2925
1700.1589
1704.7319
1759.3382
2754.4092
3010.7637
3056.0006
3057.8133
3061.6135
3084.0301
3088.1787
3114.6885
3134.4271
3136.1655
3138.3027
3140.0751
3161.6178
3162.1173
3167.7655
3171.9523
3178.1103
3180.4407
3187.6228
3202.0756
3204.0233
3204.2837
3207.7891
3211.5135
3217.5248
3220.7751
3223.1594
3231.3187
3234.3686
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2874
-3.4236
5.8461
6.7809
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-190.1055
-198.6218
-198.1256
-2.7172
-26.5012
7.1450
Report data
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