GENERAL INFO

Title: 000187165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 4 O 1
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: -2223.04703366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8538 -2.4311 -0.5671 4.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1773 -104.6643 -103.4539 7.4040 1.4018 0.5523

JOB |

Energies

Energy Value Units
SCF Done: -2223.04704837 Eh
Zero-point correction 0.119601 Eh
Thermal correction to Energy 0.133262 Eh
Thermal correction to Enthalpy 0.134207 Eh
Thermal correction to Gibbs Free Energy 0.077714 Eh
Sum of electronic and zero-point Energies -2222.927447 Eh
Sum of electronic and thermal Energies -2222.913786 Eh
Sum of electronic and thermal Enthalpies -2222.912842 Eh
Sum of electronic and thermal Free Energies -2222.969334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7151 -2.6988 0.0051 4.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8393 -102.5051 -103.6402 -9.8516 0.0140 -0.0039

Report data Creative Commons License
This HTML file Creative Commons License