GENERAL INFO

Title: 000265097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl3O2
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: -1837.63763484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8822 -1.1263 -0.0006 3.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5983 -97.6150 -95.5181 14.2814 -0.0133 -0.0119

JOB |

Energies

Energy Value Units
SCF Done: -1837.63755354 Eh
Zero-point correction 0.110729 Eh
Thermal correction to Energy 0.123401 Eh
Thermal correction to Enthalpy 0.124345 Eh
Thermal correction to Gibbs Free Energy 0.069611 Eh
Sum of electronic and zero-point Energies -1837.526824 Eh
Sum of electronic and thermal Energies -1837.514153 Eh
Sum of electronic and thermal Enthalpies -1837.513208 Eh
Sum of electronic and thermal Free Energies -1837.567942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8133 1.2887 0.0005 3.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7996 -99.4386 -95.5181 -14.9074 0.0002 -0.0026

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