GENERAL INFO

Title: 000051373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32345
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: -2449.21034262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1012 2.2301 0.0002 3.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4615 -134.2600 -131.9785 2.4259 0.0008 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2449.21041956 Eh
Zero-point correction 0.125156 Eh
Thermal correction to Energy 0.140571 Eh
Thermal correction to Enthalpy 0.141515 Eh
Thermal correction to Gibbs Free Energy 0.080794 Eh
Sum of electronic and zero-point Energies -2449.085263 Eh
Sum of electronic and thermal Energies -2449.069849 Eh
Sum of electronic and thermal Enthalpies -2449.068905 Eh
Sum of electronic and thermal Free Energies -2449.129625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9549 2.3591 0.0002 3.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5791 -132.6838 -131.9778 4.9242 0.0008 0.0002

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