GENERAL INFO

Title: 000219644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5ClO2
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: -765.463266380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0921 -3.1642 -0.0004 3.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5504 -48.4621 -48.2127 -4.5597 0.0005 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -765.463237067 Eh
Zero-point correction 0.083101 Eh
Thermal correction to Energy 0.090952 Eh
Thermal correction to Enthalpy 0.091896 Eh
Thermal correction to Gibbs Free Energy 0.049954 Eh
Sum of electronic and zero-point Energies -765.380136 Eh
Sum of electronic and thermal Energies -765.372285 Eh
Sum of electronic and thermal Enthalpies -765.371341 Eh
Sum of electronic and thermal Free Energies -765.413284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4862 -3.4897 0.0000 3.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5842 -48.3201 -48.2124 -3.4203 0.0024 -0.0011

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