GENERAL INFO

Title: 000055119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 3 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: -1914.72977520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9538 1.7750 -0.0001 2.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0336 -110.6325 -115.1512 6.0138 -0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1914.72974786 Eh
Zero-point correction 0.132002 Eh
Thermal correction to Energy 0.144817 Eh
Thermal correction to Enthalpy 0.145762 Eh
Thermal correction to Gibbs Free Energy 0.091533 Eh
Sum of electronic and zero-point Energies -1914.597746 Eh
Sum of electronic and thermal Energies -1914.584931 Eh
Sum of electronic and thermal Enthalpies -1914.583986 Eh
Sum of electronic and thermal Free Energies -1914.638215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7623 1.8657 0.0001 2.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0370 -109.0537 -115.1515 -6.6722 -0.0002 0.0002

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