GENERAL INFO

Title: 000222447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Cl2O4
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: -1605.86152286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0055 0.0000 0.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6316 -104.8839 -108.6599 0.0373 -27.1562 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -1605.86164499 Eh
Zero-point correction 0.161312 Eh
Thermal correction to Energy 0.177294 Eh
Thermal correction to Enthalpy 0.178238 Eh
Thermal correction to Gibbs Free Energy 0.112538 Eh
Sum of electronic and zero-point Energies -1605.700333 Eh
Sum of electronic and thermal Energies -1605.684351 Eh
Sum of electronic and thermal Enthalpies -1605.683407 Eh
Sum of electronic and thermal Free Energies -1605.749107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 0.0055 0.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9639 -102.3234 -104.8837 -24.2847 -0.0198 0.0015

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