GENERAL INFO

Title: 000042133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32008
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: -2374.10381168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8265 1.7035 0.0000 1.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9063 -120.2444 -126.6362 4.9016 -0.0005 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2374.10382022 Eh
Zero-point correction 0.122358 Eh
Thermal correction to Energy 0.136508 Eh
Thermal correction to Enthalpy 0.137452 Eh
Thermal correction to Gibbs Free Energy 0.079854 Eh
Sum of electronic and zero-point Energies -2373.981462 Eh
Sum of electronic and thermal Energies -2373.967313 Eh
Sum of electronic and thermal Enthalpies -2373.966368 Eh
Sum of electronic and thermal Free Energies -2374.023966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9238 1.6532 0.0000 1.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2876 -119.5646 -126.6362 -4.1295 -0.0004 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License