GENERAL INFO

Title: 000177914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104879
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: -2909.80782654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7607 -0.4909 1.5370 1.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8367 -146.8909 -143.3754 8.8350 8.9683 0.2384

JOB |

Energies

Energy Value Units
SCF Done: -2909.80782535 Eh
Zero-point correction 0.136743 Eh
Thermal correction to Energy 0.154004 Eh
Thermal correction to Enthalpy 0.154948 Eh
Thermal correction to Gibbs Free Energy 0.090442 Eh
Sum of electronic and zero-point Energies -2909.671083 Eh
Sum of electronic and thermal Energies -2909.653821 Eh
Sum of electronic and thermal Enthalpies -2909.652877 Eh
Sum of electronic and thermal Free Energies -2909.717383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7579 -0.5022 -1.5348 1.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5613 -147.2177 -143.4914 -8.5532 9.1238 -0.2003

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