GENERAL INFO

Title: 000014307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9406
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: -918.896910516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3386 -1.6301 -0.0001 2.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5470 -67.2426 -72.3937 7.8550 -0.0004 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -918.896911349 Eh
Zero-point correction 0.130163 Eh
Thermal correction to Energy 0.140535 Eh
Thermal correction to Enthalpy 0.141480 Eh
Thermal correction to Gibbs Free Energy 0.093117 Eh
Sum of electronic and zero-point Energies -918.766749 Eh
Sum of electronic and thermal Energies -918.756376 Eh
Sum of electronic and thermal Enthalpies -918.755432 Eh
Sum of electronic and thermal Free Energies -918.803795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3350 -1.6331 0.0000 2.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6830 -67.3829 -72.3937 8.3324 -0.0004 -0.0004

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