GENERAL INFO

Title: 000020884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -840.608291905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3326 0.4289 0.3039 4.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5838 -57.8643 -54.5723 -0.4196 0.8512 1.3105

JOB |

Energies

Energy Value Units
SCF Done: -840.608276985 Eh
Zero-point correction 0.087042 Eh
Thermal correction to Energy 0.095393 Eh
Thermal correction to Enthalpy 0.096337 Eh
Thermal correction to Gibbs Free Energy 0.052443 Eh
Sum of electronic and zero-point Energies -840.521235 Eh
Sum of electronic and thermal Energies -840.512884 Eh
Sum of electronic and thermal Enthalpies -840.511940 Eh
Sum of electronic and thermal Free Energies -840.555834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2334 -1.0419 -0.1994 4.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5771 -55.8087 -57.0524 0.0720 -0.9623 1.7854

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