GENERAL INFO

Title: 000067044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 1 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: -991.659016857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8781 2.0529 -0.0002 5.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5384 -76.9868 -73.7337 2.1812 0.0006 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -991.658993415 Eh
Zero-point correction 0.090027 Eh
Thermal correction to Energy 0.099261 Eh
Thermal correction to Enthalpy 0.100205 Eh
Thermal correction to Gibbs Free Energy 0.054768 Eh
Sum of electronic and zero-point Energies -991.568966 Eh
Sum of electronic and thermal Energies -991.559732 Eh
Sum of electronic and thermal Enthalpies -991.558788 Eh
Sum of electronic and thermal Free Energies -991.604226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7741 -2.2835 -0.0002 5.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3475 -76.6164 -73.7336 0.9970 -0.0007 0.0003

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