GENERAL INFO

Title: 000145799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 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: -922.035393297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0270 -0.5017 -0.0001 2.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3930 -69.9402 -86.0286 -1.2582 -0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -922.035383237 Eh
Zero-point correction 0.169980 Eh
Thermal correction to Energy 0.179779 Eh
Thermal correction to Enthalpy 0.180724 Eh
Thermal correction to Gibbs Free Energy 0.134324 Eh
Sum of electronic and zero-point Energies -921.865403 Eh
Sum of electronic and thermal Energies -921.855604 Eh
Sum of electronic and thermal Enthalpies -921.854660 Eh
Sum of electronic and thermal Free Energies -921.901059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0106 0.5647 0.0001 2.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9301 -69.9338 -86.0286 0.9466 0.0000 0.0003

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