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 :

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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