GENERAL INFO
Title:
/OATS pMe-mMe
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/42649
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Jover Modrego, Jesús
Formula:
C26H22CuIN2
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP - 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
n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1322.39300693
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.6272
-1.2944
-5.3325
9.3960
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.5849
-188.3235
-163.5911
4.4214
10.1368
32.3818
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1322.39300693
Eh
Zero-point correction
0.407309
Eh
Thermal correction to Energy
0.435336
Eh
Thermal correction to Enthalpy
0.436280
Eh
Thermal correction to Gibbs Free Energy
0.343541
Eh
Sum of electronic and zero-point Energies
-1321.985698
Eh
Sum of electronic and thermal Energies
-1321.957671
Eh
Sum of electronic and thermal Enthalpies
-1321.956727
Eh
Sum of electronic and thermal Free Energies
-1322.049466
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-190.9718
13.7269
22.5860
23.6231
30.6477
46.0878
47.8204
52.2970
53.4574
63.8290
75.0577
82.6802
91.2518
111.0024
115.3569
123.6026
134.1515
148.2595
159.4007
174.7290
186.7631
229.8043
237.1067
245.9148
255.0571
266.5391
274.8965
359.4341
375.7593
401.1290
419.0114
420.2718
421.3991
449.4302
475.7042
482.3008
490.9722
512.2433
521.8927
525.3685
561.3659
564.6604
569.6687
619.5029
626.8773
641.0648
650.0758
688.7840
721.7555
727.9356
738.3149
747.0918
770.5477
787.1514
795.0126
802.1835
808.9832
819.7733
847.5043
866.6473
868.3880
874.2227
886.5924
898.0682
906.7637
963.3774
967.9860
969.6089
977.2386
981.2446
992.0287
1000.1108
1007.0858
1011.2246
1015.4258
1017.3337
1026.1381
1055.0005
1057.4809
1067.7262
1071.4060
1072.8850
1079.7715
1110.6972
1120.1605
1124.4297
1133.3011
1169.8453
1180.3773
1196.0318
1219.5987
1229.3902
1238.7516
1238.8288
1239.3505
1256.4507
1294.5049
1296.4794
1319.2269
1340.9170
1344.9920
1347.1500
1365.9010
1380.7297
1419.8565
1433.1598
1436.7109
1438.3335
1442.8101
1456.0747
1463.1259
1490.2572
1498.4520
1500.8190
1501.5891
1503.3243
1503.4104
1525.5356
1541.4131
1555.8763
1591.4091
1593.4039
1617.5438
1625.5967
1636.1632
1640.9523
1655.2000
1670.4384
3029.4833
3040.6575
3084.1597
3098.9593
3112.4808
3126.8677
3130.3507
3147.7423
3156.9794
3180.0956
3187.0498
3199.3241
3202.4517
3205.7117
3205.9194
3209.4638
3210.0712
3215.0626
3224.0803
3224.9129
3232.2501
3232.8357
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.6272
-1.2944
-5.3325
9.3960
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.5851
-188.3235
-163.5911
4.4214
10.1367
32.3818
Report data
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