GENERAL INFO

Title: 000015891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11102
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: -879.630810942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6790 0.0027 -0.5849 3.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1790 -55.5643 -71.8110 0.0066 -3.1140 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -879.630833557 Eh
Zero-point correction 0.101834 Eh
Thermal correction to Energy 0.109694 Eh
Thermal correction to Enthalpy 0.110638 Eh
Thermal correction to Gibbs Free Energy 0.067861 Eh
Sum of electronic and zero-point Energies -879.528999 Eh
Sum of electronic and thermal Energies -879.521139 Eh
Sum of electronic and thermal Enthalpies -879.520195 Eh
Sum of electronic and thermal Free Energies -879.562972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6451 -0.0012 -0.7711 3.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2258 -55.5638 -72.1439 0.0022 2.3650 -0.0065

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