GENERAL INFO

Title: 000063077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 6
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: -3218.88567861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0378 -0.0001 0.0000 0.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3890 -148.9835 -135.7719 -0.0015 0.0040 -0.0204

JOB |

Energies

Energy Value Units
SCF Done: -3218.88567861 Eh
Zero-point correction 0.119885 Eh
Thermal correction to Energy 0.136083 Eh
Thermal correction to Enthalpy 0.137027 Eh
Thermal correction to Gibbs Free Energy 0.073758 Eh
Sum of electronic and zero-point Energies -3218.765793 Eh
Sum of electronic and thermal Energies -3218.749596 Eh
Sum of electronic and thermal Enthalpies -3218.748652 Eh
Sum of electronic and thermal Free Energies -3218.811920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0378 0.0001 0.0000 0.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3653 -148.9835 -135.7719 -0.0005 -0.0006 0.0190

Report data Creative Commons License
This HTML file Creative Commons License