GENERAL INFO

Title: 000139668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 2 O 1 Si 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: -564.040421955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -1.0775 -0.0112 1.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0138 -35.8511 -24.0050 -0.0023 -0.0001 -0.1729

JOB |

Energies

Energy Value Units
SCF Done: -564.040421920 Eh
Zero-point correction 0.007823 Eh
Thermal correction to Energy 0.012256 Eh
Thermal correction to Enthalpy 0.013200 Eh
Thermal correction to Gibbs Free Energy -0.019864 Eh
Sum of electronic and zero-point Energies -564.032599 Eh
Sum of electronic and thermal Energies -564.028166 Eh
Sum of electronic and thermal Enthalpies -564.027222 Eh
Sum of electronic and thermal Free Energies -564.060286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0775 0.0000 -0.0045 1.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9114 -31.0138 -24.0024 0.0000 0.0000 0.0000

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