GENERAL INFO

Title: 000185363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -879.626513564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2016 2.2607 -0.3239 4.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9982 -63.2239 -66.4341 0.4934 0.4377 0.1805

JOB |

Energies

Energy Value Units
SCF Done: -879.626528475 Eh
Zero-point correction 0.101607 Eh
Thermal correction to Energy 0.110447 Eh
Thermal correction to Enthalpy 0.111392 Eh
Thermal correction to Gibbs Free Energy 0.067325 Eh
Sum of electronic and zero-point Energies -879.524922 Eh
Sum of electronic and thermal Energies -879.516081 Eh
Sum of electronic and thermal Enthalpies -879.515137 Eh
Sum of electronic and thermal Free Energies -879.559203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9245 2.7322 0.0011 4.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0448 -64.5805 -66.3703 -0.6182 -0.0004 -0.0016

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