GENERAL INFO

Title: 000139867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 2 N 2 O 1
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: -383.824637251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4723 0.6292 0.2050 1.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.8830 -27.6888 -25.3435 0.7538 0.4594 -0.1808

JOB |

Energies

Energy Value Units
SCF Done: -383.824634377 Eh
Zero-point correction 0.012007 Eh
Thermal correction to Energy 0.017567 Eh
Thermal correction to Enthalpy 0.018511 Eh
Thermal correction to Gibbs Free Energy -0.017131 Eh
Sum of electronic and zero-point Energies -383.812628 Eh
Sum of electronic and thermal Energies -383.807068 Eh
Sum of electronic and thermal Enthalpies -383.806124 Eh
Sum of electronic and thermal Free Energies -383.841765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5154 -0.4886 0.2647 1.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6036 -27.7633 -25.3251 0.7366 -0.4923 0.2779

Report data Creative Commons License
This HTML file Creative Commons License