GENERAL INFO

Title: 000214350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10ClF4NO2
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: -1678.86249548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5758 -0.9376 -0.1727 3.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8024 -153.8227 -136.0431 -0.4631 7.9787 -3.7897

JOB |

Energies

Energy Value Units
SCF Done: -1678.86248827 Eh
Zero-point correction 0.226842 Eh
Thermal correction to Energy 0.248138 Eh
Thermal correction to Enthalpy 0.249082 Eh
Thermal correction to Gibbs Free Energy 0.174008 Eh
Sum of electronic and zero-point Energies -1678.635646 Eh
Sum of electronic and thermal Energies -1678.614350 Eh
Sum of electronic and thermal Enthalpies -1678.613406 Eh
Sum of electronic and thermal Free Energies -1678.688480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6042 -0.7738 -0.3322 3.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9894 -150.8646 -141.2979 2.9470 6.5983 6.9936

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