GENERAL INFO
Title:
/Hydrogen_substituent_(R=H) I5-H
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5294
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Mudarra, Ángel Luís
Formula:
C 24 H 14 B 1 Br 9 Cu 1 N 7 O 2 S 1
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:
-2194.48386748
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-14.9512
-10.6253
5.9199
19.2738
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-212.6308
-349.6523
-368.1195
74.0035
-26.5033
3.5563
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2194.48386748
Eh
Zero-point correction
0.354495
Eh
Thermal correction to Energy
0.401539
Eh
Thermal correction to Enthalpy
0.402483
Eh
Thermal correction to Gibbs Free Energy
0.261875
Eh
Sum of electronic and zero-point Energies
-2194.129372
Eh
Sum of electronic and thermal Energies
-2194.082328
Eh
Sum of electronic and thermal Enthalpies
-2194.081384
Eh
Sum of electronic and thermal Free Energies
-2194.221992
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.0642
13.8237
16.0937
20.0107
20.8557
23.8016
27.0213
28.6122
32.2729
37.1421
44.6962
53.3261
54.1274
56.5942
60.1415
63.9910
74.6676
77.1406
86.1655
89.2148
96.8109
99.0416
103.2628
107.9798
110.3950
112.1522
113.1846
117.1794
132.1842
134.6297
140.2175
142.2848
145.2448
159.1691
171.6449
176.5724
184.8207
191.6276
195.7448
238.2510
238.6722
239.0956
252.1695
256.6334
259.5075
275.7438
287.6521
299.2101
310.4993
320.8937
331.3363
336.8951
345.2008
355.9714
377.8206
405.3310
409.5740
411.8359
412.9433
428.1867
435.9650
450.4979
469.3228
471.2125
476.1083
478.4817
499.7063
508.6419
526.7360
534.6636
547.5460
567.0097
570.5657
621.5359
641.2580
644.2083
653.6831
660.1853
662.1286
665.7226
670.5931
671.6473
674.3671
703.4975
713.2002
757.4824
765.7916
772.4978
789.3020
793.1063
817.0674
826.2228
840.4929
853.6127
856.8301
901.5867
974.5585
987.6743
989.1104
995.4682
997.3700
1002.3719
1009.5901
1023.1944
1027.3152
1030.8770
1034.3308
1037.7952
1041.5328
1046.3319
1054.2260
1076.1277
1080.8195
1114.5698
1116.5043
1127.8495
1140.9605
1158.6102
1172.4568
1198.2070
1206.8011
1218.9066
1221.3127
1221.7423
1230.5368
1242.9558
1271.1561
1282.4384
1328.8150
1343.6971
1348.9188
1355.0288
1361.4463
1364.4072
1371.6035
1379.7022
1381.7744
1382.0909
1387.1970
1398.3010
1403.9607
1415.6845
1434.5093
1450.0223
1474.0183
1496.1621
1500.4748
1501.5440
1503.5808
1505.9016
1513.0020
1535.9156
1596.8929
1608.2818
1637.4267
1648.0825
1884.8022
2635.2479
2996.8159
3043.4931
3103.8641
3139.3699
3203.5356
3205.3218
3212.0675
3223.0498
3228.5049
3232.8349
3237.6182
3238.5804
3245.3916
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-15.2380
-10.2088
6.3231
19.4009
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-209.4721
-350.5783
-368.5717
72.3917
-28.1490
4.3191
Report data
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