GENERAL INFO

Title: 000266019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H5Cl7O4
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: -3979.92900746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7904 -2.7629 -0.1189 4.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1750 -176.8923 -183.5519 -4.5460 -0.3781 -0.3461

JOB |

Energies

Energy Value Units
SCF Done: -3979.92893140 Eh
Zero-point correction 0.148139 Eh
Thermal correction to Energy 0.170325 Eh
Thermal correction to Enthalpy 0.171269 Eh
Thermal correction to Gibbs Free Energy 0.095588 Eh
Sum of electronic and zero-point Energies -3979.780792 Eh
Sum of electronic and thermal Energies -3979.758607 Eh
Sum of electronic and thermal Enthalpies -3979.757663 Eh
Sum of electronic and thermal Free Energies -3979.833343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9013 -2.6073 -0.0410 4.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1958 -175.8384 -183.5249 -4.6351 -0.1834 -0.5420

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