GENERAL INFO

Title: 000141130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 F 5 Si 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: -1078.24034716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2616 0.0014 2.4801 2.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1963 -58.9646 -51.7848 -0.0013 -3.9875 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1078.24035048 Eh
Zero-point correction 0.022059 Eh
Thermal correction to Energy 0.031313 Eh
Thermal correction to Enthalpy 0.032257 Eh
Thermal correction to Gibbs Free Energy -0.014603 Eh
Sum of electronic and zero-point Energies -1078.218292 Eh
Sum of electronic and thermal Energies -1078.209038 Eh
Sum of electronic and thermal Enthalpies -1078.208094 Eh
Sum of electronic and thermal Free Energies -1078.254953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4275 0.0006 -2.3885 2.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7238 -58.9647 -52.6290 0.0000 -4.2874 -0.0008

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