GENERAL INFO

Title: 000187024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111979
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: -1456.53499098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0756 -0.5770 -0.0004 3.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1821 -95.0802 -96.4922 -0.0907 -0.0014 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -1456.53497334 Eh
Zero-point correction 0.162172 Eh
Thermal correction to Energy 0.174323 Eh
Thermal correction to Enthalpy 0.175268 Eh
Thermal correction to Gibbs Free Energy 0.122855 Eh
Sum of electronic and zero-point Energies -1456.372802 Eh
Sum of electronic and thermal Energies -1456.360650 Eh
Sum of electronic and thermal Enthalpies -1456.359706 Eh
Sum of electronic and thermal Free Energies -1456.412118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0513 -0.6939 0.0003 3.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6908 -94.8600 -96.4922 -0.3382 0.0001 0.0083

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