GENERAL INFO

Title: 000229468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl3O
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: -1762.47852093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0517 0.3955 0.9337 4.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0863 -90.3900 -89.8444 1.5656 1.1126 2.1493

JOB |

Energies

Energy Value Units
SCF Done: -1762.47859306 Eh
Zero-point correction 0.106831 Eh
Thermal correction to Energy 0.118153 Eh
Thermal correction to Enthalpy 0.119098 Eh
Thermal correction to Gibbs Free Energy 0.067860 Eh
Sum of electronic and zero-point Energies -1762.371762 Eh
Sum of electronic and thermal Energies -1762.360440 Eh
Sum of electronic and thermal Enthalpies -1762.359495 Eh
Sum of electronic and thermal Free Energies -1762.410733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8201 -1.6882 -0.0081 4.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2084 -89.2263 -92.3080 -0.7079 -0.0401 0.0874

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