GENERAL INFO

Title: 000042132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 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: -2374.10642989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4305 -0.6947 0.0000 1.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5575 -119.9168 -126.6349 2.9547 0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2374.10642725 Eh
Zero-point correction 0.122226 Eh
Thermal correction to Energy 0.136349 Eh
Thermal correction to Enthalpy 0.137293 Eh
Thermal correction to Gibbs Free Energy 0.079733 Eh
Sum of electronic and zero-point Energies -2373.984201 Eh
Sum of electronic and thermal Energies -2373.970079 Eh
Sum of electronic and thermal Enthalpies -2373.969135 Eh
Sum of electronic and thermal Free Energies -2374.026694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4369 -0.6813 0.0000 1.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1575 -119.6034 -126.6348 -2.4375 0.0002 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License