GENERAL INFO

Title: 000066390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 3 F 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: -390.879606065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3148 0.0003 0.0000 2.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.6293 -19.9601 -19.9601 -0.0003 0.0008 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -390.879606982 Eh
Zero-point correction 0.025730 Eh
Thermal correction to Energy 0.029056 Eh
Thermal correction to Enthalpy 0.030000 Eh
Thermal correction to Gibbs Free Energy 0.001624 Eh
Sum of electronic and zero-point Energies -390.853876 Eh
Sum of electronic and thermal Energies -390.850551 Eh
Sum of electronic and thermal Enthalpies -390.849607 Eh
Sum of electronic and thermal Free Energies -390.877983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3148 0.0003 -0.0002 2.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.9775 -19.9600 -19.9602 0.0004 0.0000 0.0000

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