GENERAL INFO

Title: 000269174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16FNO2
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: -1037.36507614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3531 2.0496 -2.5630 3.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8905 -117.5909 -138.3036 0.4682 -3.0197 2.8956

JOB |

Energies

Energy Value Units
SCF Done: -1037.36504655 Eh
Zero-point correction 0.299689 Eh
Thermal correction to Energy 0.320124 Eh
Thermal correction to Enthalpy 0.321068 Eh
Thermal correction to Gibbs Free Energy 0.249219 Eh
Sum of electronic and zero-point Energies -1037.065357 Eh
Sum of electronic and thermal Energies -1037.044922 Eh
Sum of electronic and thermal Enthalpies -1037.043978 Eh
Sum of electronic and thermal Free Energies -1037.115828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5121 -1.4744 -2.9091 3.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8620 -117.7846 -139.2061 -0.7636 1.7993 0.6748

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