GENERAL INFO

Title: 000139840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 12 Si 5
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: -1453.70179060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0190 -0.0002 0.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9217 -77.4988 -77.7562 -0.0010 0.0237 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1453.70179077 Eh
Zero-point correction 0.097031 Eh
Thermal correction to Energy 0.109952 Eh
Thermal correction to Enthalpy 0.110896 Eh
Thermal correction to Gibbs Free Energy 0.056050 Eh
Sum of electronic and zero-point Energies -1453.604759 Eh
Sum of electronic and thermal Energies -1453.591839 Eh
Sum of electronic and thermal Enthalpies -1453.590895 Eh
Sum of electronic and thermal Free Energies -1453.645741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0190 -0.0001 0.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9217 -77.4993 -77.7562 -0.0005 0.0243 0.0023

Report data Creative Commons License
This HTML file Creative Commons License