GENERAL INFO

Title: 000262870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168101
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: -754.592243260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0362 -1.6573 -0.0980 1.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0791 -82.7975 -80.7880 -2.5629 1.2268 1.7361

JOB |

Energies

Energy Value Units
SCF Done: -754.592246403 Eh
Zero-point correction 0.231568 Eh
Thermal correction to Energy 0.246438 Eh
Thermal correction to Enthalpy 0.247382 Eh
Thermal correction to Gibbs Free Energy 0.189822 Eh
Sum of electronic and zero-point Energies -754.360678 Eh
Sum of electronic and thermal Energies -754.345808 Eh
Sum of electronic and thermal Enthalpies -754.344864 Eh
Sum of electronic and thermal Free Energies -754.402424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0054 1.6196 0.4418 1.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7827 -81.7668 -81.9120 -1.6956 -2.0715 -1.9424

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