GENERAL INFO

Title: 000139890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 9 P 1 Si 3
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: -1214.45082925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0002 1.3657 1.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1763 -59.1793 -64.3945 0.0007 -0.0008 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1214.45083022 Eh
Zero-point correction 0.073087 Eh
Thermal correction to Energy 0.083089 Eh
Thermal correction to Enthalpy 0.084034 Eh
Thermal correction to Gibbs Free Energy 0.037327 Eh
Sum of electronic and zero-point Energies -1214.377743 Eh
Sum of electronic and thermal Energies -1214.367741 Eh
Sum of electronic and thermal Enthalpies -1214.366797 Eh
Sum of electronic and thermal Free Energies -1214.413503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 0.0008 1.3656 1.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1793 -59.1764 -64.5081 -0.0007 -0.0068 0.0009

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