GENERAL INFO

Title: 000261770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2O
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: -1494.60525521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0171 -2.3921 0.5980 2.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8863 -99.9587 -105.6752 0.0976 0.1263 -1.4671

JOB |

Energies

Energy Value Units
SCF Done: -1494.60525726 Eh
Zero-point correction 0.169167 Eh
Thermal correction to Energy 0.182250 Eh
Thermal correction to Enthalpy 0.183195 Eh
Thermal correction to Gibbs Free Energy 0.128789 Eh
Sum of electronic and zero-point Energies -1494.436090 Eh
Sum of electronic and thermal Energies -1494.423007 Eh
Sum of electronic and thermal Enthalpies -1494.422063 Eh
Sum of electronic and thermal Free Energies -1494.476468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -2.4139 0.5022 2.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8895 -99.3338 -105.7655 -0.0001 -0.0002 -1.3276

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