GENERAL INFO

Title: 000232107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl5NO2
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: -3042.40785798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1696 -0.0006 2.5148 4.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3182 -164.6027 -155.5804 0.0008 -4.2374 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -3042.40785866 Eh
Zero-point correction 0.187399 Eh
Thermal correction to Energy 0.208852 Eh
Thermal correction to Enthalpy 0.209796 Eh
Thermal correction to Gibbs Free Energy 0.131896 Eh
Sum of electronic and zero-point Energies -3042.220459 Eh
Sum of electronic and thermal Energies -3042.199007 Eh
Sum of electronic and thermal Enthalpies -3042.198063 Eh
Sum of electronic and thermal Free Energies -3042.275962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1746 0.0005 -2.5084 4.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2848 -164.6027 -155.7617 -0.0012 6.0988 -0.0027

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