GENERAL INFO

Title: 000011895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -918.886947001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0368 -3.3557 -0.3837 3.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2810 -71.7886 -72.6610 -4.6620 -1.4225 -0.7270

JOB |

Energies

Energy Value Units
SCF Done: -918.886900829 Eh
Zero-point correction 0.130005 Eh
Thermal correction to Energy 0.140388 Eh
Thermal correction to Enthalpy 0.141332 Eh
Thermal correction to Gibbs Free Energy 0.092412 Eh
Sum of electronic and zero-point Energies -918.756896 Eh
Sum of electronic and thermal Energies -918.746513 Eh
Sum of electronic and thermal Enthalpies -918.745568 Eh
Sum of electronic and thermal Free Energies -918.794488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3480 -3.5093 -0.2123 3.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1146 -70.7272 -72.6480 -0.9215 -0.4920 -1.1743

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