GENERAL INFO

Title: 000223585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl6O4
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: -3369.63864663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 -0.8222 0.0365 0.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1058 -143.2011 -150.5380 -0.3448 -5.4315 -0.3367

JOB |

Energies

Energy Value Units
SCF Done: -3369.63849061 Eh
Zero-point correction 0.157352 Eh
Thermal correction to Energy 0.176584 Eh
Thermal correction to Enthalpy 0.177528 Eh
Thermal correction to Gibbs Free Energy 0.107766 Eh
Sum of electronic and zero-point Energies -3369.481138 Eh
Sum of electronic and thermal Energies -3369.461907 Eh
Sum of electronic and thermal Enthalpies -3369.460963 Eh
Sum of electronic and thermal Free Energies -3369.530725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0117 -0.7900 0.2317 0.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3768 -143.6692 -149.7584 -1.3689 -5.1404 -1.8674

Report data Creative Commons License
This HTML file Creative Commons License