GENERAL INFO

Title: 000070298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 O 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: -1303.11675855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6027 2.6162 0.0008 3.6903

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1642 -71.6307 -78.6604 -7.4005 -0.0146 -0.0411

JOB |

Energies

Energy Value Units
SCF Done: -1303.11674466 Eh
Zero-point correction 0.116757 Eh
Thermal correction to Energy 0.126983 Eh
Thermal correction to Enthalpy 0.127928 Eh
Thermal correction to Gibbs Free Energy 0.079008 Eh
Sum of electronic and zero-point Energies -1302.999988 Eh
Sum of electronic and thermal Energies -1302.989761 Eh
Sum of electronic and thermal Enthalpies -1302.988817 Eh
Sum of electronic and thermal Free Energies -1303.037737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5545 -2.6632 0.0072 3.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5353 -72.4140 -78.6605 -7.9016 0.0166 0.0056

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