GENERAL INFO

Title: 000050891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32633
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: -3218.89065944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1822 0.0185 -2.4923 2.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9781 -144.3437 -140.5347 -0.0352 4.5388 -0.0327

JOB |

Energies

Energy Value Units
SCF Done: -3218.89065585 Eh
Zero-point correction 0.119925 Eh
Thermal correction to Energy 0.136085 Eh
Thermal correction to Enthalpy 0.137030 Eh
Thermal correction to Gibbs Free Energy 0.074005 Eh
Sum of electronic and zero-point Energies -3218.770730 Eh
Sum of electronic and thermal Energies -3218.754570 Eh
Sum of electronic and thermal Enthalpies -3218.753626 Eh
Sum of electronic and thermal Free Energies -3218.816651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1103 0.0250 -2.5248 2.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0315 -144.3433 -139.2732 -0.0435 4.4173 -0.0553

Report data Creative Commons License
This HTML file Creative Commons License