GENERAL INFO

Title: 000234376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10FNO2
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: -805.436143529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1733 -1.3349 1.1392 2.7934

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7863 -103.1052 -98.2016 0.5679 5.6821 2.1436

JOB |

Energies

Energy Value Units
SCF Done: -805.436133580 Eh
Zero-point correction 0.200319 Eh
Thermal correction to Energy 0.214184 Eh
Thermal correction to Enthalpy 0.215128 Eh
Thermal correction to Gibbs Free Energy 0.157837 Eh
Sum of electronic and zero-point Energies -805.235815 Eh
Sum of electronic and thermal Energies -805.221950 Eh
Sum of electronic and thermal Enthalpies -805.221005 Eh
Sum of electronic and thermal Free Energies -805.278297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2327 1.1156 -1.2543 2.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9567 -103.2831 -96.3763 -1.8985 -6.5804 2.5997

Report data Creative Commons License
This HTML file Creative Commons License