GENERAL INFO

Title: 000012334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12841
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: -805.930404426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1583 -3.5054 -0.7272 3.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7918 -59.1992 -53.7235 0.2963 6.6773 1.4872

JOB |

Energies

Energy Value Units
SCF Done: -805.930376329 Eh
Zero-point correction 0.134515 Eh
Thermal correction to Energy 0.143600 Eh
Thermal correction to Enthalpy 0.144545 Eh
Thermal correction to Gibbs Free Energy 0.098236 Eh
Sum of electronic and zero-point Energies -805.795861 Eh
Sum of electronic and thermal Energies -805.786776 Eh
Sum of electronic and thermal Enthalpies -805.785832 Eh
Sum of electronic and thermal Free Energies -805.832140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4490 3.5372 0.3599 3.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9884 -58.2324 -53.6019 0.4536 -6.2038 2.7836

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