GENERAL INFO

Title: 000243733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl6O2
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: -3294.25980189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5026 -0.0411 3.2484 3.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7666 -142.3223 -150.1732 -0.1099 10.5658 0.0982

JOB |

Energies

Energy Value Units
SCF Done: -3294.25978953 Eh
Zero-point correction 0.136548 Eh
Thermal correction to Energy 0.156101 Eh
Thermal correction to Enthalpy 0.157045 Eh
Thermal correction to Gibbs Free Energy 0.085512 Eh
Sum of electronic and zero-point Energies -3294.123242 Eh
Sum of electronic and thermal Energies -3294.103688 Eh
Sum of electronic and thermal Enthalpies -3294.102744 Eh
Sum of electronic and thermal Free Energies -3294.174277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3921 0.0186 -3.2637 3.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3124 -142.3214 -149.0558 -0.0888 11.5300 0.0121

Report data Creative Commons License
This HTML file Creative Commons License