GENERAL INFO

Title: 000013513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -691.513837772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6842 2.2071 -0.9281 2.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0655 -43.4705 -40.5119 -2.0146 -0.8863 0.5284

JOB |

Energies

Energy Value Units
SCF Done: -691.513832620 Eh
Zero-point correction 0.100763 Eh
Thermal correction to Energy 0.108310 Eh
Thermal correction to Enthalpy 0.109254 Eh
Thermal correction to Gibbs Free Energy 0.069047 Eh
Sum of electronic and zero-point Energies -691.413070 Eh
Sum of electronic and thermal Energies -691.405523 Eh
Sum of electronic and thermal Enthalpies -691.404578 Eh
Sum of electronic and thermal Free Energies -691.444786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8448 2.6589 -0.8864 2.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9980 -42.5151 -40.4278 1.6551 -0.5670 0.5950

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