GENERAL INFO
Title:
TpBr3CuN_s_v1
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/36523
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Pérez-Soto, Raúl
Formula:
C16H8BBr9CuN7O2S
Calculation type:
Geometry optimization Minimum
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 (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1885.98472388
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8687
-9.0411
1.3393
9.5793
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-281.3655
-323.6284
-311.0100
19.6996
2.6062
0.9584
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1885.98472388
Eh
Zero-point correction
0.240807
Eh
Thermal correction to Energy
0.280590
Eh
Thermal correction to Enthalpy
0.281535
Eh
Thermal correction to Gibbs Free Energy
0.158060
Eh
Sum of electronic and zero-point Energies
-1885.743917
Eh
Sum of electronic and thermal Energies
-1885.704134
Eh
Sum of electronic and thermal Enthalpies
-1885.703189
Eh
Sum of electronic and thermal Free Energies
-1885.826664
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.6237
14.8547
18.4534
19.8310
25.5181
31.5835
35.6536
43.1437
47.7165
51.4621
53.7569
56.8952
63.4257
80.9797
93.0885
96.8536
97.6024
103.2618
105.8473
108.8851
111.0616
112.6585
117.7461
120.4542
123.5425
129.4950
132.5830
161.6230
172.9740
179.2774
187.9166
188.3113
192.6425
224.7239
239.1702
239.9192
241.4257
243.1776
267.8141
274.2464
280.5108
298.9407
317.3836
339.1571
343.0359
350.9054
359.3568
400.7461
413.7913
418.0348
432.8909
441.2901
448.7536
472.7148
475.4824
483.9206
501.0707
520.8501
530.3851
533.4853
572.7109
577.1625
645.8982
652.7665
660.9110
664.8722
667.1552
667.2951
669.6313
680.1317
708.2331
747.8799
752.8216
817.6529
820.7528
838.0611
863.7918
902.4932
988.4385
1002.3632
1011.8298
1020.0739
1023.5827
1025.8086
1027.1628
1042.0670
1051.9362
1052.7515
1058.6716
1067.0972
1116.7546
1156.9716
1160.1433
1167.2714
1222.8676
1223.9376
1228.1083
1235.2148
1242.3307
1253.3838
1344.1383
1348.1636
1352.6279
1357.9370
1374.3851
1379.4529
1385.0071
1395.9057
1402.7909
1408.0618
1420.9798
1426.7611
1442.0853
1479.2560
1489.5014
1500.2388
1502.4802
1509.3454
1535.5538
1617.5780
1642.8651
2733.9259
3045.2797
3106.9707
3137.8307
3197.4115
3202.0729
3232.6623
3258.0383
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8687
-9.0410
1.3393
9.5793
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-281.3655
-323.6284
-311.0100
19.6995
2.6062
0.9584
Report data
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