GENERAL INFO

Title: 000107942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 5 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: -2909.78615921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4342 0.9043 1.0977 1.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8827 -142.4273 -143.0853 8.2737 -2.4289 1.4180

JOB |

Energies

Energy Value Units
SCF Done: -2909.78616116 Eh
Zero-point correction 0.136627 Eh
Thermal correction to Energy 0.154723 Eh
Thermal correction to Enthalpy 0.155667 Eh
Thermal correction to Gibbs Free Energy 0.086531 Eh
Sum of electronic and zero-point Energies -2909.649534 Eh
Sum of electronic and thermal Energies -2909.631438 Eh
Sum of electronic and thermal Enthalpies -2909.630494 Eh
Sum of electronic and thermal Free Energies -2909.699630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4613 0.0553 -1.4125 1.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2021 -143.8808 -141.4321 -7.7320 -3.5614 0.4493

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