GENERAL INFO

Title: 000038193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 2 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: -1530.47207325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0140 0.0004 2.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7335 -98.1654 -108.9889 0.0000 0.0004 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1530.47207325 Eh
Zero-point correction 0.144363 Eh
Thermal correction to Energy 0.157027 Eh
Thermal correction to Enthalpy 0.157971 Eh
Thermal correction to Gibbs Free Energy 0.104181 Eh
Sum of electronic and zero-point Energies -1530.327711 Eh
Sum of electronic and thermal Energies -1530.315046 Eh
Sum of electronic and thermal Enthalpies -1530.314102 Eh
Sum of electronic and thermal Free Energies -1530.367893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0140 0.0004 2.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7335 -97.3227 -108.9889 0.0001 0.0004 0.0013

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