GENERAL INFO

Title: 000143792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 Si 2
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: -1357.76131661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.6574 0.0035 0.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3379 -155.2609 -142.7495 -0.0160 0.2603 -0.0912

JOB |

Energies

Energy Value Units
SCF Done: -1357.76131413 Eh
Zero-point correction 0.434230 Eh
Thermal correction to Energy 0.462235 Eh
Thermal correction to Enthalpy 0.463179 Eh
Thermal correction to Gibbs Free Energy 0.373198 Eh
Sum of electronic and zero-point Energies -1357.327084 Eh
Sum of electronic and thermal Energies -1357.299079 Eh
Sum of electronic and thermal Enthalpies -1357.298135 Eh
Sum of electronic and thermal Free Energies -1357.388116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.6574 0.0024 0.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3368 -155.4770 -142.7507 -0.0027 0.2293 -0.0703

Report data Creative Commons License
This HTML file Creative Commons License