GENERAL INFO

Title: 000069799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: -487.969130701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1335 -0.2236 0.5038 0.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1112 -48.6513 -49.7297 -0.1624 -0.5197 0.6370

JOB |

Energies

Energy Value Units
SCF Done: -487.969196378 Eh
Zero-point correction 0.174476 Eh
Thermal correction to Energy 0.184653 Eh
Thermal correction to Enthalpy 0.185597 Eh
Thermal correction to Gibbs Free Energy 0.139270 Eh
Sum of electronic and zero-point Energies -487.794720 Eh
Sum of electronic and thermal Energies -487.784543 Eh
Sum of electronic and thermal Enthalpies -487.783599 Eh
Sum of electronic and thermal Free Energies -487.829926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1234 -0.2491 -0.4942 0.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1480 -48.6346 -49.6160 0.1788 -0.5005 -0.6547

Report data Creative Commons License
This HTML file Creative Commons License