GENERAL INFO

Title: 000092590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 3 O 3
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: -1835.46896540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0005 0.0002 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4868 -86.4922 -90.6090 -0.0003 -0.0003 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1835.46896783 Eh
Zero-point correction 0.081512 Eh
Thermal correction to Energy 0.093180 Eh
Thermal correction to Enthalpy 0.094125 Eh
Thermal correction to Gibbs Free Energy 0.043402 Eh
Sum of electronic and zero-point Energies -1835.387456 Eh
Sum of electronic and thermal Energies -1835.375787 Eh
Sum of electronic and thermal Enthalpies -1835.374843 Eh
Sum of electronic and thermal Free Energies -1835.425566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0012 0.0002 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4919 -86.4872 -90.6089 0.0003 -0.0005 0.0003

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