GENERAL INFO

Title: 000282665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6Cl2O3
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: -1567.58528188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4965 0.1033 -0.3714 2.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9635 -116.8644 -104.9699 3.6975 -0.3825 1.8990

JOB |

Energies

Energy Value Units
SCF Done: -1567.58533565 Eh
Zero-point correction 0.140600 Eh
Thermal correction to Energy 0.154895 Eh
Thermal correction to Enthalpy 0.155839 Eh
Thermal correction to Gibbs Free Energy 0.097869 Eh
Sum of electronic and zero-point Energies -1567.444736 Eh
Sum of electronic and thermal Energies -1567.430440 Eh
Sum of electronic and thermal Enthalpies -1567.429496 Eh
Sum of electronic and thermal Free Energies -1567.487467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5063 0.3156 0.0148 2.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6918 -116.8545 -104.5902 3.6042 -0.0640 -0.0394

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