GENERAL INFO

Title: 000262435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20F4N6O2
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: -1878.82844371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0503 0.2526 5.2158 5.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7110 -226.9805 -220.5266 69.7752 -3.2531 0.2077

JOB |

Energies

Energy Value Units
SCF Done: -1878.82844339 Eh
Zero-point correction 0.422133 Eh
Thermal correction to Energy 0.455826 Eh
Thermal correction to Enthalpy 0.456771 Eh
Thermal correction to Gibbs Free Energy 0.351420 Eh
Sum of electronic and zero-point Energies -1878.406310 Eh
Sum of electronic and thermal Energies -1878.372617 Eh
Sum of electronic and thermal Enthalpies -1878.371673 Eh
Sum of electronic and thermal Free Energies -1878.477023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0471 -0.0650 5.2216 5.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6107 -227.0855 -220.7886 69.7877 0.7888 0.0005

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