GENERAL INFO

Title: 000145297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94365
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -304.544795574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0314 -0.3126 0.0000 1.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4636 -21.2946 -19.8456 -0.3174 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -304.544793275 Eh
Zero-point correction 0.009248 Eh
Thermal correction to Energy 0.013633 Eh
Thermal correction to Enthalpy 0.014577 Eh
Thermal correction to Gibbs Free Energy -0.017429 Eh
Sum of electronic and zero-point Energies -304.535546 Eh
Sum of electronic and thermal Energies -304.531160 Eh
Sum of electronic and thermal Enthalpies -304.530216 Eh
Sum of electronic and thermal Free Energies -304.562222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6082 -0.8896 0.0000 1.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2497 -21.3437 -19.8456 -0.4206 0.0000 0.0000

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