GENERAL INFO

Title: 000087111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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

JOB |

Energies

Energy Value Units
SCF Done: -822.695457255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3719 1.2559 0.0003 3.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4197 -52.2696 -70.0123 5.9908 -0.0003 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -822.695455981 Eh
Zero-point correction 0.118194 Eh
Thermal correction to Energy 0.125797 Eh
Thermal correction to Enthalpy 0.126742 Eh
Thermal correction to Gibbs Free Energy 0.085542 Eh
Sum of electronic and zero-point Energies -822.577262 Eh
Sum of electronic and thermal Energies -822.569659 Eh
Sum of electronic and thermal Enthalpies -822.568714 Eh
Sum of electronic and thermal Free Energies -822.609914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2855 -1.4673 0.0003 3.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3187 -51.7906 -70.0126 5.5422 -0.0001 0.0011

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