GENERAL INFO

Title: 000248606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Cl3O
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: -1952.79293180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2604 2.7139 0.0002 2.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0692 -120.0343 -119.4362 2.3350 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1952.79292658 Eh
Zero-point correction 0.137268 Eh
Thermal correction to Energy 0.151025 Eh
Thermal correction to Enthalpy 0.151969 Eh
Thermal correction to Gibbs Free Energy 0.095495 Eh
Sum of electronic and zero-point Energies -1952.655659 Eh
Sum of electronic and thermal Energies -1952.641901 Eh
Sum of electronic and thermal Enthalpies -1952.640957 Eh
Sum of electronic and thermal Free Energies -1952.697432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2975 2.7101 0.0002 2.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1800 -120.7700 -119.4360 2.5936 0.0003 -0.0001

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