GENERAL INFO

Title: 000139462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 F 3 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: -589.319001420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 -0.0027 2.6215 2.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0082 -32.0189 -25.4111 -0.0104 -0.0034 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -589.319001168 Eh
Zero-point correction 0.016116 Eh
Thermal correction to Energy 0.020727 Eh
Thermal correction to Enthalpy 0.021672 Eh
Thermal correction to Gibbs Free Energy -0.011762 Eh
Sum of electronic and zero-point Energies -589.302885 Eh
Sum of electronic and thermal Energies -589.298274 Eh
Sum of electronic and thermal Enthalpies -589.297330 Eh
Sum of electronic and thermal Free Energies -589.330763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0100 2.6215 2.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0254 -32.0017 -25.8857 -0.0001 0.0002 -0.0016

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