GENERAL INFO

Title: 000055113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34397
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: -2374.09954175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9281 -0.4237 -0.0007 3.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1338 -124.7886 -126.6723 -3.7823 -0.0028 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2374.09956566 Eh
Zero-point correction 0.122484 Eh
Thermal correction to Energy 0.136590 Eh
Thermal correction to Enthalpy 0.137534 Eh
Thermal correction to Gibbs Free Energy 0.080142 Eh
Sum of electronic and zero-point Energies -2373.977082 Eh
Sum of electronic and thermal Energies -2373.962976 Eh
Sum of electronic and thermal Enthalpies -2373.962032 Eh
Sum of electronic and thermal Free Energies -2374.019423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8597 -0.8455 0.0007 3.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1708 -123.5392 -126.6720 5.8111 -0.0034 -0.0005

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