GENERAL INFO

Title: 000018607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -955.695300840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1217 -1.2760 0.0231 1.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7995 -71.0240 -77.4298 8.4761 -0.1371 -0.0889

JOB |

Energies

Energy Value Units
SCF Done: -955.695300430 Eh
Zero-point correction 0.112066 Eh
Thermal correction to Energy 0.122924 Eh
Thermal correction to Enthalpy 0.123868 Eh
Thermal correction to Gibbs Free Energy 0.073075 Eh
Sum of electronic and zero-point Energies -955.583235 Eh
Sum of electronic and thermal Energies -955.572376 Eh
Sum of electronic and thermal Enthalpies -955.571432 Eh
Sum of electronic and thermal Free Energies -955.622226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1125 -1.2844 0.0019 1.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6272 -71.1946 -77.4311 -9.0954 0.0131 0.0162

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