GENERAL INFO

Title: 000145710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 6 O 2
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: -3254.98311698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6441 -2.6836 1.9989 3.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3890 -136.7767 -131.2757 -3.8676 3.4045 -2.8701

JOB |

Energies

Energy Value Units
SCF Done: -3254.98308568 Eh
Zero-point correction 0.112035 Eh
Thermal correction to Energy 0.128283 Eh
Thermal correction to Enthalpy 0.129227 Eh
Thermal correction to Gibbs Free Energy 0.067331 Eh
Sum of electronic and zero-point Energies -3254.871050 Eh
Sum of electronic and thermal Energies -3254.854803 Eh
Sum of electronic and thermal Enthalpies -3254.853859 Eh
Sum of electronic and thermal Free Energies -3254.915755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8731 1.3366 -1.9652 3.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2357 -137.5760 -129.8172 -1.3177 6.7245 -0.6886

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