GENERAL INFO

Title: 000063071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44046
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: -3218.89457799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0575 0.9004 -0.1667 1.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4828 -145.6121 -145.1284 4.0326 7.4784 0.9315

JOB |

Energies

Energy Value Units
SCF Done: -3218.89454164 Eh
Zero-point correction 0.119767 Eh
Thermal correction to Energy 0.136916 Eh
Thermal correction to Enthalpy 0.137861 Eh
Thermal correction to Gibbs Free Energy 0.071361 Eh
Sum of electronic and zero-point Energies -3218.774774 Eh
Sum of electronic and thermal Energies -3218.757625 Eh
Sum of electronic and thermal Enthalpies -3218.756681 Eh
Sum of electronic and thermal Free Energies -3218.823180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0816 0.8694 0.1757 1.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0759 -145.3164 -144.2159 -3.5100 7.9325 -1.3491

Report data Creative Commons License
This HTML file Creative Commons License