GENERAL INFO

Title: 000078782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 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: -954.792843190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2946 0.1247 -0.0390 1.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8965 -58.5116 -71.8658 -10.1406 0.4982 -0.2310

JOB |

Energies

Energy Value Units
SCF Done: -954.792840392 Eh
Zero-point correction 0.105920 Eh
Thermal correction to Energy 0.115769 Eh
Thermal correction to Enthalpy 0.116713 Eh
Thermal correction to Gibbs Free Energy 0.069602 Eh
Sum of electronic and zero-point Energies -954.686920 Eh
Sum of electronic and thermal Energies -954.677071 Eh
Sum of electronic and thermal Enthalpies -954.676127 Eh
Sum of electronic and thermal Free Energies -954.723238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2944 -0.1326 -0.0004 1.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7074 -58.6134 -71.8602 10.2773 0.0046 -0.0046

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