GENERAL INFO

Title: 000092419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59998
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: -2834.64828769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1357 1.8708 -1.2929 2.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6707 -137.8169 -136.3355 -3.7389 6.6119 -1.7170

JOB |

Energies

Energy Value Units
SCF Done: -2834.64829947 Eh
Zero-point correction 0.133163 Eh
Thermal correction to Energy 0.149931 Eh
Thermal correction to Enthalpy 0.150875 Eh
Thermal correction to Gibbs Free Energy 0.085065 Eh
Sum of electronic and zero-point Energies -2834.515136 Eh
Sum of electronic and thermal Energies -2834.498369 Eh
Sum of electronic and thermal Enthalpies -2834.497425 Eh
Sum of electronic and thermal Free Energies -2834.563234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0306 -1.9372 -1.2833 2.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8584 -136.3746 -135.8717 -3.8392 -6.4915 2.6403

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