GENERAL INFO
Title:
B12I11_C8H7SO3_H_isomer3
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/319138
Program:
Gaussian 16 ES64L-G16RevC.02
Author:
Kawa, Sebastian
Formula:
C8H8B12I11O3S
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
-1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4508.74256830
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.7494
7.8293
-1.3147
9.2511
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-547.1608
-449.1248
-476.4059
2.9926
4.5113
-7.3826
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4508.74256830
Eh
Zero-point correction
0.206677
Eh
Thermal correction to Energy
0.247172
Eh
Thermal correction to Enthalpy
0.248116
Eh
Thermal correction to Gibbs Free Energy
0.124664
Eh
Sum of electronic and zero-point Energies
-4508.535891
Eh
Sum of electronic and thermal Energies
-4508.495396
Eh
Sum of electronic and thermal Enthalpies
-4508.494452
Eh
Sum of electronic and thermal Free Energies
-4508.617904
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.6558
27.9405
36.7077
41.8162
51.5185
52.5722
56.7874
57.3540
59.9500
61.0505
62.7712
64.2413
68.8725
69.4275
72.0369
72.9092
73.6353
74.2415
79.1397
83.1914
87.3978
90.2389
92.7626
103.6016
114.6898
138.4638
140.2319
142.5745
142.8162
145.9074
148.7794
149.4558
150.1855
150.3020
170.1378
191.1365
211.8923
262.2143
280.5214
290.5990
348.6074
361.7602
365.8311
370.7922
371.2956
380.2192
390.2136
402.8494
430.6465
467.7718
478.9507
496.2767
507.0426
536.2033
539.1340
546.0340
548.4185
557.2972
559.3585
581.8535
588.0497
610.0727
632.8336
637.1273
643.1795
653.9144
665.2553
676.4364
687.6923
694.3544
707.8234
710.1245
716.8153
724.7361
742.1096
752.2992
769.1148
790.7207
797.4629
811.2708
828.7698
830.7743
846.5816
852.8904
863.1943
886.7502
891.5928
896.9060
902.9489
910.2537
926.3136
931.4183
936.7150
937.2691
953.1891
966.6492
983.2760
1051.3011
1053.1874
1065.4534
1122.8700
1145.0994
1156.5241
1196.5993
1201.2299
1253.8805
1299.9591
1323.4896
1341.6129
1383.5649
1420.4421
1456.7733
1523.9858
1586.3283
1636.4094
1687.4487
3137.3875
3189.1099
3198.6228
3205.3118
3221.2981
3308.2286
3570.5857
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.7494
7.8293
-1.3147
9.2511
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-547.1608
-449.1248
-476.4059
2.9926
4.5113
-7.3826
Report data
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