GENERAL INFO

Title: 000092104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60228
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: -2071.81025074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0626 2.9645 -3.4405 4.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7044 -88.3773 -85.3225 0.2951 -0.4449 -3.7037

JOB |

Energies

Energy Value Units
SCF Done: -2071.81028711 Eh
Zero-point correction 0.106495 Eh
Thermal correction to Energy 0.116800 Eh
Thermal correction to Enthalpy 0.117744 Eh
Thermal correction to Gibbs Free Energy 0.068687 Eh
Sum of electronic and zero-point Energies -2071.703792 Eh
Sum of electronic and thermal Energies -2071.693487 Eh
Sum of electronic and thermal Enthalpies -2071.692543 Eh
Sum of electronic and thermal Free Energies -2071.741600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 -2.3944 3.8597 4.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7117 -88.3602 -82.4998 -0.0779 0.3376 -4.4770

Report data Creative Commons License
This HTML file Creative Commons License