GENERAL INFO

Title: 000123257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 2 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -349.562899610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.3729 0.0000 1.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1068 -19.5420 -19.8374 0.0004 0.2689 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -349.562906211 Eh
Zero-point correction 0.007976 Eh
Thermal correction to Energy 0.012226 Eh
Thermal correction to Enthalpy 0.013170 Eh
Thermal correction to Gibbs Free Energy -0.019021 Eh
Sum of electronic and zero-point Energies -349.554930 Eh
Sum of electronic and thermal Energies -349.550680 Eh
Sum of electronic and thermal Enthalpies -349.549736 Eh
Sum of electronic and thermal Free Energies -349.581928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.3728 0.0000 1.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1284 -19.4543 -19.8157 0.0000 -0.0301 0.0000

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