GENERAL INFO

Title: 000280164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H26Si
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: -1332.37365738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6148 0.0161 0.0563 0.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5749 -161.9863 -162.9043 0.7815 -0.0010 0.4314

JOB |

Energies

Energy Value Units
SCF Done: -1332.37369789 Eh
Zero-point correction 0.440834 Eh
Thermal correction to Energy 0.467125 Eh
Thermal correction to Enthalpy 0.468069 Eh
Thermal correction to Gibbs Free Energy 0.381199 Eh
Sum of electronic and zero-point Energies -1331.932864 Eh
Sum of electronic and thermal Energies -1331.906573 Eh
Sum of electronic and thermal Enthalpies -1331.905629 Eh
Sum of electronic and thermal Free Energies -1331.992498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6149 0.0202 0.0554 0.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6729 -161.9456 -162.9450 0.7727 -0.0348 0.3817

Report data Creative Commons License
This HTML file Creative Commons License