GENERAL INFO

Title: 000086828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Cl 1 O 1
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: -730.722632927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3061 0.4826 0.0999 0.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5499 -48.2113 -47.2674 -8.8168 1.7853 0.5603

JOB |

Energies

Energy Value Units
SCF Done: -730.722608732 Eh
Zero-point correction 0.131007 Eh
Thermal correction to Energy 0.139233 Eh
Thermal correction to Enthalpy 0.140177 Eh
Thermal correction to Gibbs Free Energy 0.096632 Eh
Sum of electronic and zero-point Energies -730.591601 Eh
Sum of electronic and thermal Energies -730.583376 Eh
Sum of electronic and thermal Enthalpies -730.582432 Eh
Sum of electronic and thermal Free Energies -730.625976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2970 -0.4796 0.1357 0.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5989 -47.9697 -47.1630 -8.7306 -0.8521 -0.4057

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