GENERAL INFO

Title: 000010946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Cl 2 O 3
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: -1299.98769723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -5.2140 0.0041 5.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1749 -67.7521 -61.9214 0.0002 -0.1196 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1299.98769723 Eh
Zero-point correction 0.077501 Eh
Thermal correction to Energy 0.086859 Eh
Thermal correction to Enthalpy 0.087803 Eh
Thermal correction to Gibbs Free Energy 0.039866 Eh
Sum of electronic and zero-point Energies -1299.910196 Eh
Sum of electronic and thermal Energies -1299.900839 Eh
Sum of electronic and thermal Enthalpies -1299.899894 Eh
Sum of electronic and thermal Free Energies -1299.947831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -5.2140 0.0062 5.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1750 -68.7096 -61.9214 0.0002 -0.1173 -0.0005

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