GENERAL INFO

Title: 000083594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 4 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: -291.670006693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7641 -16.7641 -16.7641 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -291.670006927 Eh
Zero-point correction 0.029740 Eh
Thermal correction to Energy 0.032862 Eh
Thermal correction to Enthalpy 0.033807 Eh
Thermal correction to Gibbs Free Energy 0.008125 Eh
Sum of electronic and zero-point Energies -291.640267 Eh
Sum of electronic and thermal Energies -291.637144 Eh
Sum of electronic and thermal Enthalpies -291.636200 Eh
Sum of electronic and thermal Free Energies -291.661882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7640 -16.7641 -16.7640 0.0000 0.0000 0.0000

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