GENERAL INFO

Title: 000013411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 4
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: -2147.92749353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0001 -0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6372 -88.0601 -98.2313 -0.0053 -0.0001 0.2266

JOB |

Energies

Energy Value Units
SCF Done: -2147.92749357 Eh
Zero-point correction 0.114579 Eh
Thermal correction to Energy 0.125974 Eh
Thermal correction to Enthalpy 0.126918 Eh
Thermal correction to Gibbs Free Energy 0.075956 Eh
Sum of electronic and zero-point Energies -2147.812915 Eh
Sum of electronic and thermal Energies -2147.801520 Eh
Sum of electronic and thermal Enthalpies -2147.800576 Eh
Sum of electronic and thermal Free Energies -2147.851538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6371 -88.0592 -98.2322 0.0038 -0.0001 0.2054

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