GENERAL INFO

Title: 000237390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl8O2
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: -4138.04664135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1622 0.2502 -1.7395 2.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3519 -158.7958 -166.2257 0.4259 -12.4965 0.8099

JOB |

Energies

Energy Value Units
SCF Done: -4138.04661952 Eh
Zero-point correction 0.124967 Eh
Thermal correction to Energy 0.146681 Eh
Thermal correction to Enthalpy 0.147625 Eh
Thermal correction to Gibbs Free Energy 0.073011 Eh
Sum of electronic and zero-point Energies -4137.921653 Eh
Sum of electronic and thermal Energies -4137.899938 Eh
Sum of electronic and thermal Enthalpies -4137.898994 Eh
Sum of electronic and thermal Free Energies -4137.973609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1056 -0.2074 1.8133 2.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3276 -158.7776 -165.2925 0.4092 13.2742 0.0704

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