GENERAL INFO

Title: 000082156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -765.442463787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3998 -1.9017 1.1352 3.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9834 -48.1358 -48.6639 -3.9036 2.0192 0.4750

JOB |

Energies

Energy Value Units
SCF Done: -765.442475181 Eh
Zero-point correction 0.082861 Eh
Thermal correction to Energy 0.090772 Eh
Thermal correction to Enthalpy 0.091717 Eh
Thermal correction to Gibbs Free Energy 0.048450 Eh
Sum of electronic and zero-point Energies -765.359614 Eh
Sum of electronic and thermal Energies -765.351703 Eh
Sum of electronic and thermal Enthalpies -765.350759 Eh
Sum of electronic and thermal Free Energies -765.394025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4002 -2.2136 0.0588 3.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4021 -48.5697 -48.1661 -3.1899 0.0784 -0.0796

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