GENERAL INFO

Title: 000280490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H16F2N2O
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: -1383.01728507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8811 -0.3345 0.9432 1.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8968 -180.2790 -164.1182 -1.0231 3.6699 -6.8593

JOB |

Energies

Energy Value Units
SCF Done: -1383.01729046 Eh
Zero-point correction 0.346686 Eh
Thermal correction to Energy 0.370096 Eh
Thermal correction to Enthalpy 0.371040 Eh
Thermal correction to Gibbs Free Energy 0.292195 Eh
Sum of electronic and zero-point Energies -1382.670605 Eh
Sum of electronic and thermal Energies -1382.647195 Eh
Sum of electronic and thermal Enthalpies -1382.646250 Eh
Sum of electronic and thermal Free Energies -1382.725095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8779 -1.0033 -0.0044 1.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8813 -161.6515 -182.7928 -3.9284 -0.0057 -0.0832

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