GENERAL INFO

Title: 000287999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9ClO
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: -730.727260290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8093 -0.5489 1.7589 3.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6306 -46.6769 -51.4676 -2.0181 1.4751 -0.5321

JOB |

Energies

Energy Value Units
SCF Done: -730.727253052 Eh
Zero-point correction 0.128726 Eh
Thermal correction to Energy 0.137869 Eh
Thermal correction to Enthalpy 0.138813 Eh
Thermal correction to Gibbs Free Energy 0.093728 Eh
Sum of electronic and zero-point Energies -730.598527 Eh
Sum of electronic and thermal Energies -730.589384 Eh
Sum of electronic and thermal Enthalpies -730.588440 Eh
Sum of electronic and thermal Free Energies -730.633525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8448 -0.6593 1.6612 3.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4809 -46.6206 -51.5277 -2.2382 2.0152 -0.2481

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