GENERAL INFO

Title: 000182001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 4
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: -2071.80546515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4133 4.1523 -0.8018 4.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7121 -82.5609 -87.1908 -0.5621 -0.9285 -0.8842

JOB |

Energies

Energy Value Units
SCF Done: -2071.80548284 Eh
Zero-point correction 0.105904 Eh
Thermal correction to Energy 0.116345 Eh
Thermal correction to Enthalpy 0.117289 Eh
Thermal correction to Gibbs Free Energy 0.068697 Eh
Sum of electronic and zero-point Energies -2071.699579 Eh
Sum of electronic and thermal Energies -2071.689138 Eh
Sum of electronic and thermal Enthalpies -2071.688194 Eh
Sum of electronic and thermal Free Energies -2071.736785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1731 4.1953 -0.9515 4.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6004 -79.8658 -86.9703 -0.8343 -0.7613 -1.5537

Report data Creative Commons License
This HTML file Creative Commons License