GENERAL INFO

Title: 000074374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42204
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: -918.886093940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0330 2.8254 -0.0006 6.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4061 -70.1171 -72.5806 -1.5561 0.0035 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -918.886081841 Eh
Zero-point correction 0.130181 Eh
Thermal correction to Energy 0.140430 Eh
Thermal correction to Enthalpy 0.141374 Eh
Thermal correction to Gibbs Free Energy 0.093316 Eh
Sum of electronic and zero-point Energies -918.755900 Eh
Sum of electronic and thermal Energies -918.745652 Eh
Sum of electronic and thermal Enthalpies -918.744708 Eh
Sum of electronic and thermal Free Energies -918.792766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8895 3.1139 -0.0006 6.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5383 -70.4739 -72.5807 -0.6816 0.0031 -0.0003

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