GENERAL INFO

Title: 000294979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14F6N2O2
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: -1703.87712651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 1.5961 0.1592 1.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7552 -211.3356 -188.6837 0.0060 -0.0013 -3.1321

JOB |

Energies

Energy Value Units
SCF Done: -1703.87712482 Eh
Zero-point correction 0.316863 Eh
Thermal correction to Energy 0.342883 Eh
Thermal correction to Enthalpy 0.343827 Eh
Thermal correction to Gibbs Free Energy 0.256896 Eh
Sum of electronic and zero-point Energies -1703.560262 Eh
Sum of electronic and thermal Energies -1703.534242 Eh
Sum of electronic and thermal Enthalpies -1703.533298 Eh
Sum of electronic and thermal Free Energies -1703.620229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -1.5947 -0.1718 1.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7549 -210.8535 -188.7298 -0.0017 -0.0103 -3.2655

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