GENERAL INFO

Title: 000260195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159692
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: -1837.63414918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9558 -3.5678 0.6967 4.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5329 -93.9808 -95.9198 -5.4007 2.3846 1.1863

JOB |

Energies

Energy Value Units
SCF Done: -1837.63415159 Eh
Zero-point correction 0.110643 Eh
Thermal correction to Energy 0.123604 Eh
Thermal correction to Enthalpy 0.124548 Eh
Thermal correction to Gibbs Free Energy 0.068912 Eh
Sum of electronic and zero-point Energies -1837.523509 Eh
Sum of electronic and thermal Energies -1837.510548 Eh
Sum of electronic and thermal Enthalpies -1837.509604 Eh
Sum of electronic and thermal Free Energies -1837.565239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0224 -3.5848 -0.3138 4.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2736 -92.3498 -95.9294 7.6677 1.6642 -1.5960

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