GENERAL INFO

Title: 000144941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -484.318368257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 1.5846 0.0000 1.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3514 -42.2361 -48.2520 0.0003 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -484.318368257 Eh
Zero-point correction 0.108399 Eh
Thermal correction to Energy 0.114681 Eh
Thermal correction to Enthalpy 0.115625 Eh
Thermal correction to Gibbs Free Energy 0.078466 Eh
Sum of electronic and zero-point Energies -484.209969 Eh
Sum of electronic and thermal Energies -484.203687 Eh
Sum of electronic and thermal Enthalpies -484.202743 Eh
Sum of electronic and thermal Free Energies -484.239902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5846 0.0000 0.0000 1.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3249 -41.3514 -48.2520 0.0000 -0.0001 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License