GENERAL INFO

Title: 000139594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 2 N 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: -308.727990266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0030 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0748 -21.9704 -19.6274 -0.2409 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -308.727993919 Eh
Zero-point correction 0.009707 Eh
Thermal correction to Energy 0.013656 Eh
Thermal correction to Enthalpy 0.014600 Eh
Thermal correction to Gibbs Free Energy -0.016365 Eh
Sum of electronic and zero-point Energies -308.718287 Eh
Sum of electronic and thermal Energies -308.714338 Eh
Sum of electronic and thermal Enthalpies -308.713394 Eh
Sum of electronic and thermal Free Energies -308.744359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0030 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0588 -21.9863 -19.6274 0.2745 0.0000 0.0000

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