GENERAL INFO

Title: 24-In-Int3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27723
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: -613.619052439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2483 17.4486 4.5225 20.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6485 -70.6649 -105.1304 -7.1544 -3.5897 9.8254

JOB |

Energies

Energy Value Units
SCF Done: -613.619052439 Eh
Zero-point correction 0.289729 Eh
Thermal correction to Energy 0.309614 Eh
Thermal correction to Enthalpy 0.310558 Eh
Thermal correction to Gibbs Free Energy 0.237992 Eh
Sum of electronic and zero-point Energies -613.329323 Eh
Sum of electronic and thermal Energies -613.309439 Eh
Sum of electronic and thermal Enthalpies -613.308495 Eh
Sum of electronic and thermal Free Energies -613.381060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2483 17.4486 4.5225 20.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6486 -70.6649 -105.1305 -7.1545 -3.5897 9.8253

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