GENERAL INFO

Title: 000188629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 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: -2989.33114683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7310 -0.9710 1.4305 1.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4122 -107.5536 -110.4094 -1.1215 -1.0210 -2.2291

JOB |

Energies

Energy Value Units
SCF Done: -2989.33116355 Eh
Zero-point correction 0.062955 Eh
Thermal correction to Energy 0.075688 Eh
Thermal correction to Enthalpy 0.076632 Eh
Thermal correction to Gibbs Free Energy 0.021730 Eh
Sum of electronic and zero-point Energies -2989.268208 Eh
Sum of electronic and thermal Energies -2989.255476 Eh
Sum of electronic and thermal Enthalpies -2989.254531 Eh
Sum of electronic and thermal Free Energies -2989.309434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7034 -0.9406 -1.4643 1.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3519 -107.5500 -110.1179 1.1153 -0.9698 2.4456

Report data Creative Commons License
This HTML file Creative Commons License