GENERAL INFO

Title: 000007759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4109
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: -805.926112654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5350 -1.5750 -1.4064 4.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7622 -55.7035 -54.7508 -4.1049 -3.1105 -2.0158

JOB |

Energies

Energy Value Units
SCF Done: -805.926098516 Eh
Zero-point correction 0.133744 Eh
Thermal correction to Energy 0.142755 Eh
Thermal correction to Enthalpy 0.143699 Eh
Thermal correction to Gibbs Free Energy 0.098998 Eh
Sum of electronic and zero-point Energies -805.792354 Eh
Sum of electronic and thermal Energies -805.783344 Eh
Sum of electronic and thermal Enthalpies -805.782400 Eh
Sum of electronic and thermal Free Energies -805.827101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4657 -1.8523 1.2293 4.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5635 -56.3857 -54.6422 3.5638 -2.5964 2.1923

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