GENERAL INFO

Title: 000144494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 6 F 2 N 1 P 1 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: -1177.62493012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0791 -1.8080 -0.7753 3.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2718 -55.4343 -63.2745 2.2838 0.9852 1.5772

JOB |

Energies

Energy Value Units
SCF Done: -1177.62494143 Eh
Zero-point correction 0.059745 Eh
Thermal correction to Energy 0.069450 Eh
Thermal correction to Enthalpy 0.070394 Eh
Thermal correction to Gibbs Free Energy 0.024025 Eh
Sum of electronic and zero-point Energies -1177.565196 Eh
Sum of electronic and thermal Energies -1177.555491 Eh
Sum of electronic and thermal Enthalpies -1177.554547 Eh
Sum of electronic and thermal Free Energies -1177.600916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5929 -0.5141 -0.4194 3.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1702 -54.2897 -63.1537 -0.1910 0.7074 1.9644

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