GENERAL INFO

Title: 000067014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38945
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: -991.655607570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4584 5.0521 0.0000 6.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5116 -75.6962 -73.7614 4.2212 -0.0023 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -991.655618315 Eh
Zero-point correction 0.090044 Eh
Thermal correction to Energy 0.099266 Eh
Thermal correction to Enthalpy 0.100210 Eh
Thermal correction to Gibbs Free Energy 0.054861 Eh
Sum of electronic and zero-point Energies -991.565574 Eh
Sum of electronic and thermal Energies -991.556352 Eh
Sum of electronic and thermal Enthalpies -991.555408 Eh
Sum of electronic and thermal Free Energies -991.600757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9189 6.0730 0.0000 6.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0588 -72.7105 -73.7616 0.5254 -0.0025 0.0014

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