GENERAL INFO

Title: 000042844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29624
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: -2374.10302670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6669 -2.4242 -0.0003 2.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7678 -119.9345 -126.6603 -4.6994 0.0012 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2374.10302903 Eh
Zero-point correction 0.122387 Eh
Thermal correction to Energy 0.136458 Eh
Thermal correction to Enthalpy 0.137402 Eh
Thermal correction to Gibbs Free Energy 0.079963 Eh
Sum of electronic and zero-point Energies -2373.980642 Eh
Sum of electronic and thermal Energies -2373.966571 Eh
Sum of electronic and thermal Enthalpies -2373.965627 Eh
Sum of electronic and thermal Free Energies -2374.023066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5314 2.5116 -0.0003 2.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8512 -117.5846 -126.6597 5.0297 -0.0021 -0.0015

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