GENERAL INFO

Title: 000274927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl3NO
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: -2008.11714810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8458 -2.8031 -0.0006 3.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4726 -126.3912 -126.4378 -11.3367 -0.0016 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -2008.11714635 Eh
Zero-point correction 0.155170 Eh
Thermal correction to Energy 0.169758 Eh
Thermal correction to Enthalpy 0.170703 Eh
Thermal correction to Gibbs Free Energy 0.112397 Eh
Sum of electronic and zero-point Energies -2007.961977 Eh
Sum of electronic and thermal Energies -2007.947388 Eh
Sum of electronic and thermal Enthalpies -2007.946444 Eh
Sum of electronic and thermal Free Energies -2008.004749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8139 -2.8238 0.0006 3.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6863 -126.9579 -126.4378 11.8462 -0.0016 0.0016

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