GENERAL INFO

Title: 000262869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16OSi
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: -754.592883794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9476 0.2830 -1.5738 1.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9732 -71.7653 -82.4790 1.1440 -0.7700 -4.5819

JOB |

Energies

Energy Value Units
SCF Done: -754.592887150 Eh
Zero-point correction 0.231277 Eh
Thermal correction to Energy 0.246061 Eh
Thermal correction to Enthalpy 0.247005 Eh
Thermal correction to Gibbs Free Energy 0.189127 Eh
Sum of electronic and zero-point Energies -754.361610 Eh
Sum of electronic and thermal Energies -754.346827 Eh
Sum of electronic and thermal Enthalpies -754.345882 Eh
Sum of electronic and thermal Free Energies -754.403761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9069 0.3045 1.5937 1.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6499 -71.7320 -82.5087 -0.7455 -0.1464 4.7312

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