GENERAL INFO

Title: 000220917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl3NO
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: -2009.28013128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9775 2.3307 -0.2355 3.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9194 -122.9281 -128.4269 -5.7150 0.4892 -1.6845

JOB |

Energies

Energy Value Units
SCF Done: -2009.28012982 Eh
Zero-point correction 0.175958 Eh
Thermal correction to Energy 0.191885 Eh
Thermal correction to Enthalpy 0.192829 Eh
Thermal correction to Gibbs Free Energy 0.129758 Eh
Sum of electronic and zero-point Energies -2009.104171 Eh
Sum of electronic and thermal Energies -2009.088245 Eh
Sum of electronic and thermal Enthalpies -2009.087301 Eh
Sum of electronic and thermal Free Energies -2009.150372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0784 2.2002 -0.1868 3.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3311 -123.0401 -128.4535 -5.1794 0.1494 -1.7205

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