GENERAL INFO

Title: 000223011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClO4
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: -1226.15323959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9936 -1.9821 -2.6853 5.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9655 -101.6887 -105.7203 -7.1016 -2.1065 -5.7069

JOB |

Energies

Energy Value Units
SCF Done: -1226.15328664 Eh
Zero-point correction 0.248457 Eh
Thermal correction to Energy 0.267021 Eh
Thermal correction to Enthalpy 0.267966 Eh
Thermal correction to Gibbs Free Energy 0.200267 Eh
Sum of electronic and zero-point Energies -1225.904829 Eh
Sum of electronic and thermal Energies -1225.886265 Eh
Sum of electronic and thermal Enthalpies -1225.885321 Eh
Sum of electronic and thermal Free Energies -1225.953020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0244 -2.4184 -2.2454 5.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0198 -104.7477 -102.4314 1.4888 6.2934 -5.3955

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