GENERAL INFO

Title: 000024845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 4 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: -508.147215895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.4886 0.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2878 -31.8729 -31.3447 -0.2800 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -508.147216517 Eh
Zero-point correction 0.014267 Eh
Thermal correction to Energy 0.020564 Eh
Thermal correction to Enthalpy 0.021508 Eh
Thermal correction to Gibbs Free Energy -0.016274 Eh
Sum of electronic and zero-point Energies -508.132949 Eh
Sum of electronic and thermal Energies -508.126653 Eh
Sum of electronic and thermal Enthalpies -508.125708 Eh
Sum of electronic and thermal Free Energies -508.163490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.4886 0.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3019 -31.8588 -31.3080 0.2690 0.0000 0.0000

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