GENERAL INFO

Title: 000226757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9Cl3O2
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: -1763.91579287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4867 0.4724 0.8030 3.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8998 -86.6480 -88.3386 -1.8286 0.6518 3.3235

JOB |

Energies

Energy Value Units
SCF Done: -1763.91564854 Eh
Zero-point correction 0.141960 Eh
Thermal correction to Energy 0.155609 Eh
Thermal correction to Enthalpy 0.156553 Eh
Thermal correction to Gibbs Free Energy 0.099026 Eh
Sum of electronic and zero-point Energies -1763.773689 Eh
Sum of electronic and thermal Energies -1763.760040 Eh
Sum of electronic and thermal Enthalpies -1763.759096 Eh
Sum of electronic and thermal Free Energies -1763.816622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5378 -0.0268 0.7155 3.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7995 -86.2139 -89.3592 -1.6529 -0.4896 -3.1878

Report data Creative Commons License
This HTML file Creative Commons License