GENERAL INFO

Title: 24-In-Int2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C15H18Cl2In
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: -613.609319868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5127 49.2221 -29.0911 57.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3697 380.1246 68.2394 10.4318 -33.2026 -293.6275

JOB |

Energies

Energy Value Units
SCF Done: -613.609319868 Eh
Zero-point correction 0.291430 Eh
Thermal correction to Energy 0.310996 Eh
Thermal correction to Enthalpy 0.311940 Eh
Thermal correction to Gibbs Free Energy 0.240367 Eh
Sum of electronic and zero-point Energies -613.317890 Eh
Sum of electronic and thermal Energies -613.298324 Eh
Sum of electronic and thermal Enthalpies -613.297379 Eh
Sum of electronic and thermal Free Energies -613.368953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5127 49.2221 -29.0911 57.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3697 380.1246 68.2394 10.4318 -33.2025 -293.6275

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