GENERAL INFO

Title: 000061186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45008
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: -730.783243157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6386 1.3017 0.0048 3.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0861 -53.0695 -48.4366 0.7196 -0.0064 -0.0145

JOB |

Energies

Energy Value Units
SCF Done: -730.783246728 Eh
Zero-point correction 0.130022 Eh
Thermal correction to Energy 0.138854 Eh
Thermal correction to Enthalpy 0.139798 Eh
Thermal correction to Gibbs Free Energy 0.095105 Eh
Sum of electronic and zero-point Energies -730.653225 Eh
Sum of electronic and thermal Energies -730.644393 Eh
Sum of electronic and thermal Enthalpies -730.643449 Eh
Sum of electronic and thermal Free Energies -730.688142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5116 -1.6130 -0.0025 3.8644

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4179 -53.6355 -48.4366 -1.0874 -0.0011 0.0050

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