GENERAL INFO

Title: 000055111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34401
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: -2374.09844479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6796 2.2098 0.0002 2.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5281 -117.7449 -126.6585 3.2927 0.0005 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -2374.09844321 Eh
Zero-point correction 0.122388 Eh
Thermal correction to Energy 0.136498 Eh
Thermal correction to Enthalpy 0.137442 Eh
Thermal correction to Gibbs Free Energy 0.079942 Eh
Sum of electronic and zero-point Energies -2373.976055 Eh
Sum of electronic and thermal Energies -2373.961945 Eh
Sum of electronic and thermal Enthalpies -2373.961001 Eh
Sum of electronic and thermal Free Energies -2374.018501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6411 -2.2385 0.0002 2.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5193 -117.1195 -126.6583 3.9358 -0.0005 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License