GENERAL INFO

Title: 000006233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -3066.66809376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3566 0.0001 0.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5095 -113.7676 -125.1473 -0.0003 -0.0043 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3066.66809375 Eh
Zero-point correction 0.096078 Eh
Thermal correction to Energy 0.110808 Eh
Thermal correction to Enthalpy 0.111752 Eh
Thermal correction to Gibbs Free Energy 0.049912 Eh
Sum of electronic and zero-point Energies -3066.572015 Eh
Sum of electronic and thermal Energies -3066.557286 Eh
Sum of electronic and thermal Enthalpies -3066.556342 Eh
Sum of electronic and thermal Free Energies -3066.618182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3566 -0.0001 0.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5095 -113.7440 -125.1473 -0.0002 0.0091 0.0000

Report data Creative Commons License
This HTML file Creative Commons License