GENERAL INFO

Title: 000242889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10FNO
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: -730.305644936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5057 -3.6654 -0.5365 5.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9063 -84.3342 -96.6727 1.8222 1.0802 -1.1993

JOB |

Energies

Energy Value Units
SCF Done: -730.305641998 Eh
Zero-point correction 0.196425 Eh
Thermal correction to Energy 0.209426 Eh
Thermal correction to Enthalpy 0.210370 Eh
Thermal correction to Gibbs Free Energy 0.155356 Eh
Sum of electronic and zero-point Energies -730.109217 Eh
Sum of electronic and thermal Energies -730.096216 Eh
Sum of electronic and thermal Enthalpies -730.095272 Eh
Sum of electronic and thermal Free Energies -730.150286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5337 3.6341 -0.5649 5.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3861 -84.3380 -96.7260 2.0908 -1.0847 1.0622

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