GENERAL INFO

Title: 000261769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl2O2
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: -1568.56011856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9317 5.0922 0.0005 5.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9566 -104.5309 -113.3014 -6.5665 0.0006 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1568.56011846 Eh
Zero-point correction 0.150452 Eh
Thermal correction to Energy 0.164142 Eh
Thermal correction to Enthalpy 0.165087 Eh
Thermal correction to Gibbs Free Energy 0.109434 Eh
Sum of electronic and zero-point Energies -1568.409666 Eh
Sum of electronic and thermal Energies -1568.395976 Eh
Sum of electronic and thermal Enthalpies -1568.395032 Eh
Sum of electronic and thermal Free Energies -1568.450685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8465 5.1236 0.0005 5.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2057 -103.9364 -113.3016 -6.4296 0.0005 -0.0029

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