GENERAL INFO

Title: 000018052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 1 O 2
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: -765.440730427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8915 0.3831 -0.1058 3.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3113 -51.5572 -45.5221 -1.6176 -0.4300 1.8913

JOB |

Energies

Energy Value Units
SCF Done: -765.440743260 Eh
Zero-point correction 0.083020 Eh
Thermal correction to Energy 0.090907 Eh
Thermal correction to Enthalpy 0.091851 Eh
Thermal correction to Gibbs Free Energy 0.048877 Eh
Sum of electronic and zero-point Energies -765.357724 Eh
Sum of electronic and thermal Energies -765.349837 Eh
Sum of electronic and thermal Enthalpies -765.348893 Eh
Sum of electronic and thermal Free Energies -765.391866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9086 -0.0186 0.1647 3.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8195 -52.1435 -45.2670 1.6867 -0.7321 -1.1966

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