GENERAL INFO

Title: 000038253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 3 O 2
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: -1989.83697703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7700 0.3730 -0.0002 2.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6497 -118.2138 -120.5054 -4.9130 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1989.83699358 Eh
Zero-point correction 0.134883 Eh
Thermal correction to Energy 0.148922 Eh
Thermal correction to Enthalpy 0.149866 Eh
Thermal correction to Gibbs Free Energy 0.092702 Eh
Sum of electronic and zero-point Energies -1989.702111 Eh
Sum of electronic and thermal Energies -1989.688072 Eh
Sum of electronic and thermal Enthalpies -1989.687128 Eh
Sum of electronic and thermal Free Energies -1989.744292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7923 0.1121 0.0002 2.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6669 -117.1766 -120.5058 6.1581 0.0000 0.0002

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