GENERAL INFO

Title: 000108737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1456.52259735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8069 0.8825 -0.4142 2.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4375 -98.6932 -98.6299 10.5400 -2.0806 2.3151

JOB |

Energies

Energy Value Units
SCF Done: -1456.52255722 Eh
Zero-point correction 0.162234 Eh
Thermal correction to Energy 0.175078 Eh
Thermal correction to Enthalpy 0.176022 Eh
Thermal correction to Gibbs Free Energy 0.120471 Eh
Sum of electronic and zero-point Energies -1456.360323 Eh
Sum of electronic and thermal Energies -1456.347480 Eh
Sum of electronic and thermal Enthalpies -1456.346536 Eh
Sum of electronic and thermal Free Energies -1456.402086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8480 -0.7087 0.4646 2.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9093 -97.0437 -98.9451 -9.2511 2.6645 2.0382

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