GENERAL INFO

Title: 000181905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 3 O 1
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: -1915.91905055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9442 0.4859 1.0722 1.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1895 -115.9277 -109.2506 6.6222 -2.2882 3.1765

JOB |

Energies

Energy Value Units
SCF Done: -1915.91905358 Eh
Zero-point correction 0.152776 Eh
Thermal correction to Energy 0.166965 Eh
Thermal correction to Enthalpy 0.167909 Eh
Thermal correction to Gibbs Free Energy 0.110162 Eh
Sum of electronic and zero-point Energies -1915.766277 Eh
Sum of electronic and thermal Energies -1915.752089 Eh
Sum of electronic and thermal Enthalpies -1915.751145 Eh
Sum of electronic and thermal Free Energies -1915.808891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9209 0.9064 0.7795 1.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7625 -112.5518 -112.6340 4.6698 -4.6209 4.9735

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