GENERAL INFO

Title: 000089115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4 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: -2450.43797336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 -0.5174 0.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4479 -140.4007 -135.1031 4.6174 -0.0031 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -2450.43797755 Eh
Zero-point correction 0.146768 Eh
Thermal correction to Energy 0.163486 Eh
Thermal correction to Enthalpy 0.164430 Eh
Thermal correction to Gibbs Free Energy 0.100583 Eh
Sum of electronic and zero-point Energies -2450.291210 Eh
Sum of electronic and thermal Energies -2450.274492 Eh
Sum of electronic and thermal Enthalpies -2450.273548 Eh
Sum of electronic and thermal Free Energies -2450.337394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.5174 0.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4143 -140.4343 -135.1353 -4.5883 0.0000 -0.0001

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