GENERAL INFO

Title: 000243727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5ClO2
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: -765.468359878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0791 -0.9663 0.0000 0.9696

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4294 -44.4869 -48.2032 6.6209 0.0008 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -765.468360393 Eh
Zero-point correction 0.083427 Eh
Thermal correction to Energy 0.091285 Eh
Thermal correction to Enthalpy 0.092230 Eh
Thermal correction to Gibbs Free Energy 0.050101 Eh
Sum of electronic and zero-point Energies -765.384933 Eh
Sum of electronic and thermal Energies -765.377075 Eh
Sum of electronic and thermal Enthalpies -765.376131 Eh
Sum of electronic and thermal Free Energies -765.418259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0712 -0.9669 0.0000 0.9696

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4771 -44.4475 -48.2032 6.9646 0.0008 0.0002

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