GENERAL INFO

Title: 000123262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 1 N 1 O 3
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: -379.657740690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5299 -0.1508 0.0000 0.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2086 -28.1155 -25.0966 0.5988 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -379.657740618 Eh
Zero-point correction 0.014418 Eh
Thermal correction to Energy 0.019281 Eh
Thermal correction to Enthalpy 0.020225 Eh
Thermal correction to Gibbs Free Energy -0.013780 Eh
Sum of electronic and zero-point Energies -379.643323 Eh
Sum of electronic and thermal Energies -379.638460 Eh
Sum of electronic and thermal Enthalpies -379.637516 Eh
Sum of electronic and thermal Free Energies -379.671521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5379 0.1198 0.0000 0.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0717 -28.1850 -25.0966 0.6080 0.0000 0.0001

Report data Creative Commons License
This HTML file Creative Commons License