GENERAL INFO

Title: 000048039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30740
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: -2374.10050577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1020 2.6193 -0.0001 3.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4011 -125.4834 -126.6348 3.6886 0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2374.10053381 Eh
Zero-point correction 0.122481 Eh
Thermal correction to Energy 0.136632 Eh
Thermal correction to Enthalpy 0.137576 Eh
Thermal correction to Gibbs Free Energy 0.079983 Eh
Sum of electronic and zero-point Energies -2373.978053 Eh
Sum of electronic and thermal Energies -2373.963902 Eh
Sum of electronic and thermal Enthalpies -2373.962958 Eh
Sum of electronic and thermal Free Energies -2374.020551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2733 2.4730 0.0001 3.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9721 -124.2749 -126.6345 -3.4315 0.0007 0.0002

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