GENERAL INFO

Title: 000012167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 O 1
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: -805.670747016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9364 -1.2993 0.0000 3.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1457 -53.1508 -62.9752 6.2043 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -805.670750866 Eh
Zero-point correction 0.120500 Eh
Thermal correction to Energy 0.128846 Eh
Thermal correction to Enthalpy 0.129790 Eh
Thermal correction to Gibbs Free Energy 0.086906 Eh
Sum of electronic and zero-point Energies -805.550251 Eh
Sum of electronic and thermal Energies -805.541905 Eh
Sum of electronic and thermal Enthalpies -805.540961 Eh
Sum of electronic and thermal Free Energies -805.583845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9298 -1.3140 0.0000 3.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0801 -53.2651 -62.9752 6.4542 -0.0001 -0.0001

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