GENERAL INFO

Title: 000061140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -805.920191958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1812 -0.2856 -0.0105 4.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7355 -59.2061 -53.5916 -2.2444 0.0420 0.0284

JOB |

Energies

Energy Value Units
SCF Done: -805.920204215 Eh
Zero-point correction 0.134496 Eh
Thermal correction to Energy 0.144320 Eh
Thermal correction to Enthalpy 0.145264 Eh
Thermal correction to Gibbs Free Energy 0.097628 Eh
Sum of electronic and zero-point Energies -805.785708 Eh
Sum of electronic and thermal Energies -805.775884 Eh
Sum of electronic and thermal Enthalpies -805.774940 Eh
Sum of electronic and thermal Free Energies -805.822576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1911 -0.0196 0.0000 4.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6680 -59.5511 -53.5913 2.9688 0.0072 -0.0050

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