GENERAL INFO

Title: 000093697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64958
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: -730.783839746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2766 1.4257 -1.0490 3.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5902 -48.6123 -52.2456 1.2054 0.1953 0.8319

JOB |

Energies

Energy Value Units
SCF Done: -730.783859900 Eh
Zero-point correction 0.129953 Eh
Thermal correction to Energy 0.138768 Eh
Thermal correction to Enthalpy 0.139712 Eh
Thermal correction to Gibbs Free Energy 0.095815 Eh
Sum of electronic and zero-point Energies -730.653907 Eh
Sum of electronic and thermal Energies -730.645092 Eh
Sum of electronic and thermal Enthalpies -730.644148 Eh
Sum of electronic and thermal Free Energies -730.688044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7913 2.2703 -0.9608 3.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3311 -50.0341 -51.3586 0.9671 0.6057 2.0220

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