GENERAL INFO

Title: 000176659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 2 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: -1569.72409703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3266 -0.0155 0.0539 4.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9975 -105.5348 -115.0763 -1.2385 0.2920 -0.0495

JOB |

Energies

Energy Value Units
SCF Done: -1569.72409688 Eh
Zero-point correction 0.171460 Eh
Thermal correction to Energy 0.186055 Eh
Thermal correction to Enthalpy 0.186999 Eh
Thermal correction to Gibbs Free Energy 0.128324 Eh
Sum of electronic and zero-point Energies -1569.552637 Eh
Sum of electronic and thermal Energies -1569.538042 Eh
Sum of electronic and thermal Enthalpies -1569.537097 Eh
Sum of electronic and thermal Free Energies -1569.595773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3265 -0.0186 0.0598 4.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6023 -105.5346 -115.0752 -1.0803 0.3422 -0.0646

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