GENERAL INFO

Title: 000066203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 1 N 1 O 2
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: -304.604065138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9623 0.0003 0.0000 0.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5622 -23.0350 -19.5080 0.0002 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -304.604065138 Eh
Zero-point correction 0.011952 Eh
Thermal correction to Energy 0.015487 Eh
Thermal correction to Enthalpy 0.016431 Eh
Thermal correction to Gibbs Free Energy -0.014055 Eh
Sum of electronic and zero-point Energies -304.592113 Eh
Sum of electronic and thermal Energies -304.588578 Eh
Sum of electronic and thermal Enthalpies -304.587634 Eh
Sum of electronic and thermal Free Energies -304.618120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9623 0.0000 0.0000 0.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4672 -23.0350 -19.5080 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License