GENERAL INFO

Title: 000227079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6Cl4O
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: -2184.97764173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2252 2.3672 -0.3636 2.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3552 -94.9719 -99.8384 1.5861 1.5572 -0.4554

JOB |

Energies

Energy Value Units
SCF Done: -2184.97771986 Eh
Zero-point correction 0.115622 Eh
Thermal correction to Energy 0.127481 Eh
Thermal correction to Enthalpy 0.128425 Eh
Thermal correction to Gibbs Free Energy 0.076862 Eh
Sum of electronic and zero-point Energies -2184.862097 Eh
Sum of electronic and thermal Energies -2184.850239 Eh
Sum of electronic and thermal Enthalpies -2184.849294 Eh
Sum of electronic and thermal Free Energies -2184.900858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0680 -2.4525 0.2886 2.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7723 -93.9811 -99.3609 1.0907 -1.8555 -1.1759

Report data Creative Commons License
This HTML file Creative Commons License