GENERAL INFO

Title: 000027588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -2300.14786962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9923 -123.1671 -123.1674 0.0001 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2300.14786906 Eh
Zero-point correction 0.139316 Eh
Thermal correction to Energy 0.153759 Eh
Thermal correction to Enthalpy 0.154703 Eh
Thermal correction to Gibbs Free Energy 0.095725 Eh
Sum of electronic and zero-point Energies -2300.008553 Eh
Sum of electronic and thermal Energies -2299.994110 Eh
Sum of electronic and thermal Enthalpies -2299.993166 Eh
Sum of electronic and thermal Free Energies -2300.052144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9922 -123.1671 -123.1674 0.0001 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License