GENERAL INFO

Title: 000039169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 5 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: -2834.63201610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6284 -0.0002 0.9955 1.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7421 -141.6293 -132.9533 -0.0005 -1.1619 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -2834.63201455 Eh
Zero-point correction 0.133199 Eh
Thermal correction to Energy 0.150009 Eh
Thermal correction to Enthalpy 0.150953 Eh
Thermal correction to Gibbs Free Energy 0.085032 Eh
Sum of electronic and zero-point Energies -2834.498815 Eh
Sum of electronic and thermal Energies -2834.482006 Eh
Sum of electronic and thermal Enthalpies -2834.481062 Eh
Sum of electronic and thermal Free Energies -2834.546983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6168 0.0000 1.0143 1.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6866 -141.6296 -132.8853 0.0001 -1.8960 -0.0004

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