GENERAL INFO

Title: 000055076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 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: -2911.95249427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0867 -0.6432 0.0007 2.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8647 -99.1902 -97.5074 2.0324 -0.0026 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2911.95251447 Eh
Zero-point correction 0.026626 Eh
Thermal correction to Energy 0.038500 Eh
Thermal correction to Enthalpy 0.039444 Eh
Thermal correction to Gibbs Free Energy -0.013620 Eh
Sum of electronic and zero-point Energies -2911.925889 Eh
Sum of electronic and thermal Energies -2911.914015 Eh
Sum of electronic and thermal Enthalpies -2911.913071 Eh
Sum of electronic and thermal Free Energies -2911.966135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1192 -0.5258 -0.0003 2.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9214 -99.4205 -97.5072 -1.5255 -0.0010 0.0001

Report data Creative Commons License
This HTML file Creative Commons License