GENERAL INFO
Title:
/Methyl_substituent_(R=Me) I6-Me
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5225
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Mudarra, Ángel Luís
Formula:
C 25 H 16 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:
-2233.85204627
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-17.1398
-4.6832
4.8858
18.4276
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-212.4185
-382.5056
-356.4140
37.7987
-26.0993
1.0795
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2233.85204627
Eh
Zero-point correction
0.384836
Eh
Thermal correction to Energy
0.431460
Eh
Thermal correction to Enthalpy
0.432405
Eh
Thermal correction to Gibbs Free Energy
0.295689
Eh
Sum of electronic and zero-point Energies
-2233.467210
Eh
Sum of electronic and thermal Energies
-2233.420586
Eh
Sum of electronic and thermal Enthalpies
-2233.419642
Eh
Sum of electronic and thermal Free Energies
-2233.556357
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-7.7696
14.1920
17.7000
19.8736
24.2331
26.4247
28.3505
31.1162
37.4518
41.7999
45.2408
49.2318
55.8668
56.5554
63.9627
66.5649
72.2491
80.6431
93.5912
98.2238
100.2173
104.3749
110.5536
112.1838
116.1535
120.1769
127.8105
131.7089
135.9389
137.7951
149.0703
150.6671
161.1855
167.1076
169.6190
174.6862
190.7864
199.7611
211.1130
222.5314
236.4946
239.5143
240.3955
243.7233
247.6913
251.3178
259.3076
272.3860
284.9260
286.5695
307.4497
322.1940
336.0041
339.2824
351.0129
383.9751
402.1635
414.5187
416.0418
419.1380
439.6626
447.3200
456.8587
471.3241
485.6163
486.5833
497.6644
512.3539
515.5666
541.5673
550.0490
558.0941
571.2462
585.8888
604.4353
616.9621
630.3377
643.1023
652.1823
659.8987
662.9368
664.5595
668.4590
673.8742
689.2937
716.0171
726.2081
747.7348
762.9079
770.2969
775.8031
800.5433
802.0245
806.6364
832.6618
863.8796
871.0360
896.0225
942.4885
980.7635
983.8293
989.5900
995.7620
1001.3367
1008.7823
1014.9369
1016.6514
1019.3044
1020.4076
1032.3481
1037.8251
1047.4962
1049.6846
1050.3771
1057.2745
1066.8255
1079.7568
1094.0340
1114.6589
1132.4883
1136.2413
1164.9875
1173.1322
1193.6801
1204.3475
1209.2425
1212.2470
1216.9110
1224.0968
1227.7409
1268.3601
1305.0794
1312.1295
1339.0281
1350.2566
1356.1845
1357.5453
1365.6303
1373.1702
1375.2548
1381.5237
1382.5729
1390.1124
1392.4447
1407.0720
1407.5736
1419.9493
1425.5917
1439.3453
1461.3494
1473.2580
1488.0508
1489.7613
1491.9068
1496.5395
1501.8098
1501.9794
1506.6236
1545.7921
1619.9869
1623.1950
1637.7524
1659.4031
1711.8334
2671.5603
3039.6559
3065.8632
3091.9989
3131.0278
3132.5367
3171.7258
3178.4962
3190.4929
3195.8641
3199.6350
3203.8154
3204.8311
3213.1017
3220.1166
3226.9550
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-12.5998
-3.2101
1.9201
13.1433
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-255.5626
-377.3087
-362.9161
27.6910
-11.7843
-7.9292
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