GENERAL INFO

Title: 000297563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H15F2NO3
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: -1439.90005263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5143 -3.8282 0.0663 4.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0568 -189.1403 -166.7299 6.4651 -8.8869 3.5360

JOB |

Energies

Energy Value Units
SCF Done: -1439.90001056 Eh
Zero-point correction 0.327628 Eh
Thermal correction to Energy 0.353928 Eh
Thermal correction to Enthalpy 0.354872 Eh
Thermal correction to Gibbs Free Energy 0.266229 Eh
Sum of electronic and zero-point Energies -1439.572383 Eh
Sum of electronic and thermal Energies -1439.546082 Eh
Sum of electronic and thermal Enthalpies -1439.545138 Eh
Sum of electronic and thermal Free Energies -1439.633781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4599 3.8619 0.1268 4.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4358 -190.1569 -166.0220 -6.3700 8.5718 1.4774

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