GENERAL INFO
Title:
30-In-Int4
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/27722
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Escofet, Imma
Formula:
C8H12Cl2In
Calculation type:
Geometry optimization Minimum
Method(s):
RM06 - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-343.460852054
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.1690
15.1521
-2.6295
17.9045
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.9900
-42.3217
-76.3988
-12.5229
6.5152
-15.3819
JOB
|
Energies
Energy
Value
Units
SCF Done:
-343.460852054
Eh
Zero-point correction
0.181440
Eh
Thermal correction to Energy
0.195120
Eh
Thermal correction to Enthalpy
0.196064
Eh
Thermal correction to Gibbs Free Energy
0.137625
Eh
Sum of electronic and zero-point Energies
-343.279412
Eh
Sum of electronic and thermal Energies
-343.265732
Eh
Sum of electronic and thermal Enthalpies
-343.264788
Eh
Sum of electronic and thermal Free Energies
-343.323227
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.2408
46.3464
63.4146
70.0886
100.8727
102.1608
135.3606
147.4175
189.4387
240.1749
285.3542
333.5702
346.2342
386.6501
394.5308
418.6361
500.8033
549.7830
630.7359
644.6978
755.6526
797.5597
831.3733
843.8250
877.1877
913.0324
954.6039
975.2777
995.7838
1017.0238
1038.4790
1064.0230
1081.1346
1146.6504
1158.1437
1191.7852
1241.0948
1267.2722
1275.1410
1312.2506
1344.5979
1346.1952
1361.7676
1405.8799
1420.7128
1469.0637
1475.2124
1478.6491
1497.7082
1507.6250
1675.5365
3001.4565
3052.2003
3062.0280
3069.2987
3097.5141
3098.7401
3122.0161
3141.1818
3149.7072
3161.4679
3175.8591
3184.8816
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.1690
15.1521
-2.6295
17.9045
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.9899
-42.3216
-76.3988
-12.5229
6.5152
-15.3819
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