GENERAL INFO

Title: 000287235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H4Cl4O
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: -2297.96894486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1235 -2.0598 0.0031 5.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9356 -117.9632 -114.7938 -2.6193 0.0082 0.0090

JOB |

Energies

Energy Value Units
SCF Done: -2297.96893020 Eh
Zero-point correction 0.109552 Eh
Thermal correction to Energy 0.122996 Eh
Thermal correction to Enthalpy 0.123940 Eh
Thermal correction to Gibbs Free Energy 0.067137 Eh
Sum of electronic and zero-point Energies -2297.859379 Eh
Sum of electronic and thermal Energies -2297.845934 Eh
Sum of electronic and thermal Enthalpies -2297.844990 Eh
Sum of electronic and thermal Free Energies -2297.901793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2612 1.6761 -0.0026 5.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3246 -118.2205 -114.7941 3.8647 -0.0045 0.0075

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