GENERAL INFO

Title: 000189115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -803.452559530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4924 -0.1547 0.0001 0.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9768 -56.6999 -51.6323 -14.3632 0.1302 -0.0587

JOB |

Energies

Energy Value Units
SCF Done: -803.452553730 Eh
Zero-point correction 0.087994 Eh
Thermal correction to Energy 0.097359 Eh
Thermal correction to Enthalpy 0.098304 Eh
Thermal correction to Gibbs Free Energy 0.050978 Eh
Sum of electronic and zero-point Energies -803.364559 Eh
Sum of electronic and thermal Energies -803.355194 Eh
Sum of electronic and thermal Enthalpies -803.354250 Eh
Sum of electronic and thermal Free Energies -803.401575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5012 0.1243 -0.0018 0.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3157 -54.8517 -51.6334 14.8293 0.0008 -0.0095

Report data Creative Commons License
This HTML file Creative Commons License