GENERAL INFO

Title: C20b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67381
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: -963.769784685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7538 0.3260 -0.4783 5.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2877 -65.5918 -78.4484 6.3704 -2.4604 -1.0990

JOB |

Energies

Energy Value Units
SCF Done: -963.769784685 Eh
Zero-point correction 0.232112 Eh
Thermal correction to Energy 0.245890 Eh
Thermal correction to Enthalpy 0.246834 Eh
Thermal correction to Gibbs Free Energy 0.190910 Eh
Sum of electronic and zero-point Energies -963.537673 Eh
Sum of electronic and thermal Energies -963.523895 Eh
Sum of electronic and thermal Enthalpies -963.522951 Eh
Sum of electronic and thermal Free Energies -963.578875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7538 0.3260 -0.4783 5.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2877 -65.5918 -78.4484 6.3703 -2.4604 -1.0990

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