GENERAL INFO

Title: 000142851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 F 3 P 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: -931.078104271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2031 -1.2821 -0.3955 3.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8506 -46.3184 -44.9702 -3.8168 -1.1768 -0.4606

JOB |

Energies

Energy Value Units
SCF Done: -931.078105977 Eh
Zero-point correction 0.024960 Eh
Thermal correction to Energy 0.032037 Eh
Thermal correction to Enthalpy 0.032982 Eh
Thermal correction to Gibbs Free Energy -0.006909 Eh
Sum of electronic and zero-point Energies -931.053146 Eh
Sum of electronic and thermal Energies -931.046069 Eh
Sum of electronic and thermal Enthalpies -931.045124 Eh
Sum of electronic and thermal Free Energies -931.085015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2239 -0.0188 1.2908 3.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5757 -44.8281 -46.6434 0.0477 -3.4762 0.0235

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