GENERAL INFO
Title:
MECP1s-Me
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5386
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:
Single point Structure
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
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:
-2233.80060063
Eh
Zero-point correction
0.379933
Eh
Thermal correction to Energy
0.427139
Eh
Thermal correction to Enthalpy
0.428083
Eh
Thermal correction to Gibbs Free Energy
0.288277
Eh
Sum of electronic and zero-point Energies
-2233.420668
Eh
Sum of electronic and thermal Energies
-2233.373462
Eh
Sum of electronic and thermal Enthalpies
-2233.372517
Eh
Sum of electronic and thermal Free Energies
-2233.512323
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-122.1002
-12.9589
8.2342
12.5151
18.3461
21.0158
28.3294
30.1114
34.4115
35.5728
38.9439
43.4927
45.3983
50.2395
56.5149
58.9435
63.0695
65.4939
72.1149
81.0168
88.9104
92.7062
95.2110
102.5236
104.1087
109.0137
111.1049
113.6717
116.2822
119.1195
124.5626
128.2111
132.9704
137.3129
161.4457
166.1618
176.7410
189.3586
196.6282
203.2927
217.6660
236.1788
238.9180
239.5423
239.8636
244.2963
263.4683
269.1338
278.8340
280.4385
304.6098
320.0163
322.4228
340.6876
342.7620
345.9046
352.7304
382.2935
405.2100
417.1142
422.1989
430.2925
436.5807
438.8462
440.7122
463.7977
472.5582
475.5336
488.0842
492.8554
517.6044
524.5402
526.3487
530.1728
572.7853
607.7405
619.7303
647.2341
651.5563
652.8541
657.2849
660.1761
661.8778
668.5306
679.6562
684.2951
710.4812
727.0303
749.0114
757.1448
761.6355
790.1440
815.2897
820.4347
832.5549
857.9087
861.9205
932.2911
945.3601
976.6760
992.5008
999.2913
1005.4389
1006.1827
1008.4841
1010.2613
1016.1971
1027.2867
1033.7153
1036.1178
1037.3557
1046.5541
1048.6775
1050.3064
1055.7650
1078.2340
1080.9379
1108.9268
1136.7636
1157.9784
1160.6540
1173.7042
1200.1880
1208.2009
1210.9175
1221.6135
1229.5018
1234.4372
1239.7107
1242.1760
1288.2106
1318.3638
1325.5482
1347.6865
1347.8696
1349.0351
1357.5609
1372.0264
1380.4424
1380.7858
1384.1015
1392.0053
1397.7254
1398.8773
1416.1507
1420.1944
1437.5954
1446.6903
1467.9745
1474.2275
1491.9115
1496.0860
1497.2280
1499.1982
1505.2229
1506.0691
1510.9018
1541.9287
1591.3665
1611.8188
1624.7640
1652.0486
1657.7746
2734.0771
3047.4511
3074.1741
3102.6219
3131.0394
3139.6905
3153.5762
3196.5295
3200.3417
3205.3370
3215.5496
3230.2944
3231.3372
3235.2534
3240.2488
3249.3633
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6212
-8.1810
9.8664
12.9191
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-320.5058
-337.8981
-380.1047
-9.1142
-12.8003
-12.8950
Report data
This HTML file