GENERAL INFO

Title: 000079993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50919
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: -730.775458952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3193 -1.0471 -1.8871 2.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3011 -51.6491 -48.2704 11.2811 -1.3783 -0.9673

JOB |

Energies

Energy Value Units
SCF Done: -730.775480643 Eh
Zero-point correction 0.129540 Eh
Thermal correction to Energy 0.137589 Eh
Thermal correction to Enthalpy 0.138533 Eh
Thermal correction to Gibbs Free Energy 0.095480 Eh
Sum of electronic and zero-point Energies -730.645941 Eh
Sum of electronic and thermal Energies -730.637892 Eh
Sum of electronic and thermal Enthalpies -730.636948 Eh
Sum of electronic and thermal Free Energies -730.680000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3204 -0.8948 1.9637 2.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7056 -49.9838 -48.4862 -11.1699 0.9298 1.8946

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