GENERAL INFO

Title: 000093256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2
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: -1227.94890160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2114 0.8952 0.1391 2.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2143 -66.7756 -74.8690 1.7372 0.8664 3.9887

JOB |

Energies

Energy Value Units
SCF Done: -1227.94894455 Eh
Zero-point correction 0.112995 Eh
Thermal correction to Energy 0.122005 Eh
Thermal correction to Enthalpy 0.122949 Eh
Thermal correction to Gibbs Free Energy 0.077050 Eh
Sum of electronic and zero-point Energies -1227.835949 Eh
Sum of electronic and thermal Energies -1227.826939 Eh
Sum of electronic and thermal Enthalpies -1227.825995 Eh
Sum of electronic and thermal Free Energies -1227.871894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3042 -0.6342 0.0059 2.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1148 -64.5542 -76.4918 0.3224 -0.0266 0.0712

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