GENERAL INFO

Title: Cl_sub
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103149
Program: Gaussian 16 AM64L-G16RevA.03
Author: Apaloo-Messan, Edmond
Formula: C9H11Cl
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Generic
Eps= 43.310000
Eps(inf)= 1.880000

JOB |

Energies

Energy Value Units
SCF Done: -809.822888183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3078 -2.1711 0.9519 2.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7707 -60.9177 -68.4899 -5.9556 1.2978 0.3619

JOB |

Energies

Energy Value Units
SCF Done: -809.822888183 Eh
Zero-point correction 0.177749 Eh
Thermal correction to Energy 0.187258 Eh
Thermal correction to Enthalpy 0.188203 Eh
Thermal correction to Gibbs Free Energy 0.140712 Eh
Sum of electronic and zero-point Energies -809.645139 Eh
Sum of electronic and thermal Energies -809.635630 Eh
Sum of electronic and thermal Enthalpies -809.634686 Eh
Sum of electronic and thermal Free Energies -809.682177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3078 -2.1711 0.9519 2.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7707 -60.9177 -68.4899 -5.9556 1.2978 0.3619

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