GENERAL INFO

Title: 000116142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 2 O 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: -1340.20891649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2816 -0.9628 -0.0656 1.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8920 -67.6600 -79.8096 5.4840 0.0073 -0.1030

JOB |

Energies

Energy Value Units
SCF Done: -1340.20891316 Eh
Zero-point correction 0.113955 Eh
Thermal correction to Energy 0.124230 Eh
Thermal correction to Enthalpy 0.125174 Eh
Thermal correction to Gibbs Free Energy 0.077934 Eh
Sum of electronic and zero-point Energies -1340.094958 Eh
Sum of electronic and thermal Energies -1340.084684 Eh
Sum of electronic and thermal Enthalpies -1340.083739 Eh
Sum of electronic and thermal Free Energies -1340.130979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2709 0.9769 0.0659 1.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8106 -67.3197 -79.8094 -5.3431 -0.0038 -0.0945

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