GENERAL INFO

Title: 000274930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9F3N2O2
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: -1135.22104882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9255 -0.4915 0.0241 1.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0926 -123.4632 -129.4519 -27.6832 -0.1122 -0.1201

JOB |

Energies

Energy Value Units
SCF Done: -1135.22104248 Eh
Zero-point correction 0.213880 Eh
Thermal correction to Energy 0.231457 Eh
Thermal correction to Enthalpy 0.232401 Eh
Thermal correction to Gibbs Free Energy 0.166129 Eh
Sum of electronic and zero-point Energies -1135.007163 Eh
Sum of electronic and thermal Energies -1134.989585 Eh
Sum of electronic and thermal Enthalpies -1134.988641 Eh
Sum of electronic and thermal Free Energies -1135.054913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9289 -0.4780 -0.0162 1.9873

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7684 -123.8234 -129.4510 28.0097 -0.0519 0.0076

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