GENERAL INFO

Title: 000284072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8F3NO2
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: -1079.91053719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7834 3.0981 0.1011 4.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7924 -119.7125 -122.5965 -14.6294 0.6447 -0.7687

JOB |

Energies

Energy Value Units
SCF Done: -1079.91051763 Eh
Zero-point correction 0.195765 Eh
Thermal correction to Energy 0.212231 Eh
Thermal correction to Enthalpy 0.213175 Eh
Thermal correction to Gibbs Free Energy 0.149936 Eh
Sum of electronic and zero-point Energies -1079.714752 Eh
Sum of electronic and thermal Energies -1079.698287 Eh
Sum of electronic and thermal Enthalpies -1079.697343 Eh
Sum of electronic and thermal Free Energies -1079.760582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7478 3.1313 0.0094 4.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7647 -119.9554 -122.6127 13.9799 -0.0071 0.0568

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