GENERAL INFO

Title: 000051375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 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: -2449.21426164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4891 -0.5797 0.0001 1.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0241 -136.6007 -131.9449 -1.6718 0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2449.21426253 Eh
Zero-point correction 0.124973 Eh
Thermal correction to Energy 0.140427 Eh
Thermal correction to Enthalpy 0.141371 Eh
Thermal correction to Gibbs Free Energy 0.080480 Eh
Sum of electronic and zero-point Energies -2449.089289 Eh
Sum of electronic and thermal Energies -2449.073835 Eh
Sum of electronic and thermal Enthalpies -2449.072891 Eh
Sum of electronic and thermal Free Energies -2449.133782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4764 -0.6115 0.0001 1.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7272 -136.4249 -131.9448 -2.2842 0.0005 -0.0002

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