GENERAL INFO

Title: 000035331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 O 1
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: -2374.09340644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5697 0.4327 0.0000 3.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1194 -123.4558 -126.7229 0.7332 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2374.09339689 Eh
Zero-point correction 0.122738 Eh
Thermal correction to Energy 0.136809 Eh
Thermal correction to Enthalpy 0.137753 Eh
Thermal correction to Gibbs Free Energy 0.080592 Eh
Sum of electronic and zero-point Energies -2373.970658 Eh
Sum of electronic and thermal Energies -2373.956588 Eh
Sum of electronic and thermal Enthalpies -2373.955644 Eh
Sum of electronic and thermal Free Energies -2374.012805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5787 0.3491 0.0000 3.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4255 -123.5529 -126.7230 -0.3883 0.0000 0.0000

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