GENERAL INFO

Title: 000242833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9FN2O
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: -594.127443655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0226 0.1321 -0.9884 0.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0694 -71.4662 -73.9850 -2.2155 -6.4066 -0.3534

JOB |

Energies

Energy Value Units
SCF Done: -594.127428922 Eh
Zero-point correction 0.160693 Eh
Thermal correction to Energy 0.171161 Eh
Thermal correction to Enthalpy 0.172106 Eh
Thermal correction to Gibbs Free Energy 0.124204 Eh
Sum of electronic and zero-point Energies -593.966736 Eh
Sum of electronic and thermal Energies -593.956267 Eh
Sum of electronic and thermal Enthalpies -593.955323 Eh
Sum of electronic and thermal Free Energies -594.003225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0986 -0.3640 0.9236 0.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4939 -65.0771 -74.0657 10.0288 -3.0544 0.2962

Report data Creative Commons License
This HTML file Creative Commons License