GENERAL INFO

Title: 000139615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 4 P 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: -1081.40105207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0037 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0842 -43.1711 -52.1462 -4.3140 0.0005 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1081.40108397 Eh
Zero-point correction 0.009710 Eh
Thermal correction to Energy 0.017841 Eh
Thermal correction to Enthalpy 0.018785 Eh
Thermal correction to Gibbs Free Energy -0.025294 Eh
Sum of electronic and zero-point Energies -1081.391374 Eh
Sum of electronic and thermal Energies -1081.383243 Eh
Sum of electronic and thermal Enthalpies -1081.382299 Eh
Sum of electronic and thermal Free Energies -1081.426378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0037 0.0000 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9819 -52.1462 -44.2744 0.0000 5.3216 0.0000

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