GENERAL INFO

Title: 000110794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88846
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: -805.930144573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0963 -2.3908 -1.9146 3.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3985 -54.4535 -58.3937 -4.5741 -2.6417 -1.6930

JOB |

Energies

Energy Value Units
SCF Done: -805.930126604 Eh
Zero-point correction 0.134588 Eh
Thermal correction to Energy 0.144202 Eh
Thermal correction to Enthalpy 0.145146 Eh
Thermal correction to Gibbs Free Energy 0.098029 Eh
Sum of electronic and zero-point Energies -805.795539 Eh
Sum of electronic and thermal Energies -805.785924 Eh
Sum of electronic and thermal Enthalpies -805.784980 Eh
Sum of electronic and thermal Free Energies -805.832097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1831 -2.3059 -1.9665 3.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7755 -52.7030 -58.6215 -4.2012 -2.5290 -1.2208

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