GENERAL INFO

Title: 000093462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1454.56093217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1351 2.5509 -0.1510 3.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4061 -85.0976 -90.1332 -1.1973 -9.2794 -0.8117

JOB |

Energies

Energy Value Units
SCF Done: -1454.56088450 Eh
Zero-point correction 0.145347 Eh
Thermal correction to Energy 0.159315 Eh
Thermal correction to Enthalpy 0.160260 Eh
Thermal correction to Gibbs Free Energy 0.103738 Eh
Sum of electronic and zero-point Energies -1454.415537 Eh
Sum of electronic and thermal Energies -1454.401569 Eh
Sum of electronic and thermal Enthalpies -1454.400625 Eh
Sum of electronic and thermal Free Energies -1454.457146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1803 2.5137 0.1260 3.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0793 -83.3188 -90.4948 -0.8524 -9.2930 -0.3056

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