GENERAL INFO

Title: 000019519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -3143.92721082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6049 -0.2091 1.0801 3.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4685 -135.4040 -132.8260 -0.9527 1.9514 -0.4531

JOB |

Energies

Energy Value Units
SCF Done: -3143.92722069 Eh
Zero-point correction 0.131579 Eh
Thermal correction to Energy 0.146922 Eh
Thermal correction to Enthalpy 0.147866 Eh
Thermal correction to Gibbs Free Energy 0.088471 Eh
Sum of electronic and zero-point Energies -3143.795641 Eh
Sum of electronic and thermal Energies -3143.780299 Eh
Sum of electronic and thermal Enthalpies -3143.779355 Eh
Sum of electronic and thermal Free Energies -3143.838749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1681 -0.0151 3.0832 3.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6332 -135.4716 -128.9616 -0.3194 1.9228 -0.8618

Report data Creative Commons License
This HTML file Creative Commons License