GENERAL INFO

Title: 000044069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28981
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: -2449.21722917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.2065 0.0002 1.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3359 -131.3286 -131.9332 0.0004 -0.0010 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -2449.21722917 Eh
Zero-point correction 0.124873 Eh
Thermal correction to Energy 0.140322 Eh
Thermal correction to Enthalpy 0.141266 Eh
Thermal correction to Gibbs Free Energy 0.080275 Eh
Sum of electronic and zero-point Energies -2449.092356 Eh
Sum of electronic and thermal Energies -2449.076907 Eh
Sum of electronic and thermal Enthalpies -2449.075963 Eh
Sum of electronic and thermal Free Energies -2449.136954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.2065 -0.0002 1.2065

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3358 -130.9724 -131.9332 -0.0004 -0.0010 -0.0009

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