GENERAL INFO
Title:
B12I10SCN_1S-e3_2NC
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/315010
Program:
Gaussian 16 AS64L-G16RevC.01
Author:
Kawa, Sebastian
Formula:
CB12I10NS
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3(BJ)
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:
-3768.23260862
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.0234
-0.9157
1.1138
5.2262
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-383.9248
-399.8106
-400.3231
3.8869
16.5615
-7.9743
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3768.23260862
Eh
Zero-point correction
0.072456
Eh
Thermal correction to Energy
0.102611
Eh
Thermal correction to Enthalpy
0.103555
Eh
Thermal correction to Gibbs Free Energy
0.003026
Eh
Sum of electronic and zero-point Energies
-3768.160153
Eh
Sum of electronic and thermal Energies
-3768.129997
Eh
Sum of electronic and thermal Enthalpies
-3768.129053
Eh
Sum of electronic and thermal Free Energies
-3768.229582
Eh
IR spectrum
Selected frequency:
.... select ....
Base
46.3502
49.0873
52.5629
53.9019
55.4524
56.6294
57.1455
63.7604
65.0029
67.5461
67.7349
68.1034
71.9101
73.8410
79.4223
80.5049
83.0472
99.1274
104.4845
136.4151
139.5654
144.0223
144.1792
145.7544
147.9946
148.6429
152.5346
237.1072
268.9919
281.6749
288.3698
314.3393
367.3754
373.0746
399.7798
434.8564
442.6907
471.9873
551.5448
562.1458
563.5157
569.9314
576.1170
625.0687
650.3917
653.3949
681.2562
697.6906
707.3728
712.6172
718.7906
724.4368
746.7944
770.8264
791.9899
813.6586
824.3683
855.6756
872.2895
898.1781
902.8428
911.8947
912.8502
932.6403
942.0979
950.5372
981.2947
1148.6961
2218.5519
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.0234
-0.9157
1.1138
5.2262
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-383.9248
-399.8106
-400.3231
3.8869
16.5615
-7.9743
Report data
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