GENERAL INFO

Title: 000262848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O2Si
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: -754.852403422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9396 -0.2010 -1.2709 1.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6843 -75.8227 -82.3258 -2.8368 -5.1000 -1.0599

JOB |

Energies

Energy Value Units
SCF Done: -754.852400075 Eh
Zero-point correction 0.244316 Eh
Thermal correction to Energy 0.260792 Eh
Thermal correction to Enthalpy 0.261736 Eh
Thermal correction to Gibbs Free Energy 0.196829 Eh
Sum of electronic and zero-point Energies -754.608084 Eh
Sum of electronic and thermal Energies -754.591608 Eh
Sum of electronic and thermal Enthalpies -754.590664 Eh
Sum of electronic and thermal Free Energies -754.655571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9193 0.2399 1.2786 1.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6923 -75.9778 -82.4614 2.7902 5.1757 -1.2015

Report data Creative Commons License
This HTML file Creative Commons License