GENERAL INFO

Title: 000055120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34390
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: -1914.72331683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9416 -1.9465 0.0004 2.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0045 -110.9316 -115.2102 -5.3783 0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1914.72329750 Eh
Zero-point correction 0.131903 Eh
Thermal correction to Energy 0.144692 Eh
Thermal correction to Enthalpy 0.145637 Eh
Thermal correction to Gibbs Free Energy 0.091161 Eh
Sum of electronic and zero-point Energies -1914.591394 Eh
Sum of electronic and thermal Energies -1914.578605 Eh
Sum of electronic and thermal Enthalpies -1914.577661 Eh
Sum of electronic and thermal Free Energies -1914.632137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6581 -2.1921 0.0004 2.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9084 -107.5872 -115.2097 -7.3680 0.0009 -0.0004

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