GENERAL INFO

Title: C20
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67380
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C13H14Cl
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -963.821080376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1534 -0.6476 0.5828 8.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5165 -74.0435 -78.4748 9.6713 -2.1521 -0.1390

JOB |

Energies

Energy Value Units
SCF Done: -963.821080376 Eh
Zero-point correction 0.234710 Eh
Thermal correction to Energy 0.246651 Eh
Thermal correction to Enthalpy 0.247595 Eh
Thermal correction to Gibbs Free Energy 0.196227 Eh
Sum of electronic and zero-point Energies -963.586370 Eh
Sum of electronic and thermal Energies -963.574430 Eh
Sum of electronic and thermal Enthalpies -963.573486 Eh
Sum of electronic and thermal Free Energies -963.624853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1534 -0.6476 0.5828 8.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5165 -74.0435 -78.4748 9.6713 -2.1521 -0.1390

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