GENERAL INFO

Title: 000076612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48652
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: -805.926877908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2707 -0.2065 -1.7724 2.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5425 -59.7010 -54.0117 8.7087 3.8797 1.9020

JOB |

Energies

Energy Value Units
SCF Done: -805.926871432 Eh
Zero-point correction 0.134678 Eh
Thermal correction to Energy 0.144589 Eh
Thermal correction to Enthalpy 0.145533 Eh
Thermal correction to Gibbs Free Energy 0.095975 Eh
Sum of electronic and zero-point Energies -805.792194 Eh
Sum of electronic and thermal Energies -805.782283 Eh
Sum of electronic and thermal Enthalpies -805.781338 Eh
Sum of electronic and thermal Free Energies -805.830896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3465 0.3543 1.6914 2.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7986 -57.8070 -54.3140 -9.1712 -1.8228 3.2352

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