GENERAL INFO

Title: 000231798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Cl6NO2
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: -3462.53209322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9581 0.0001 0.1447 2.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1530 -169.7080 -165.3080 -0.0035 6.3281 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -3462.53212742 Eh
Zero-point correction 0.150508 Eh
Thermal correction to Energy 0.171575 Eh
Thermal correction to Enthalpy 0.172519 Eh
Thermal correction to Gibbs Free Energy 0.095561 Eh
Sum of electronic and zero-point Energies -3462.381620 Eh
Sum of electronic and thermal Energies -3462.360552 Eh
Sum of electronic and thermal Enthalpies -3462.359608 Eh
Sum of electronic and thermal Free Energies -3462.436566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9613 -0.0002 -0.0307 2.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0402 -169.7072 -164.8031 0.0028 -7.3461 -0.0019

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