GENERAL INFO

Title: 000297530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28OSi
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: -990.118312560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5684 1.5475 -0.5158 1.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6279 -117.9711 -116.1981 -0.8906 -4.4024 -3.7457

JOB |

Energies

Energy Value Units
SCF Done: -990.118295959 Eh
Zero-point correction 0.397394 Eh
Thermal correction to Energy 0.418487 Eh
Thermal correction to Enthalpy 0.419432 Eh
Thermal correction to Gibbs Free Energy 0.344787 Eh
Sum of electronic and zero-point Energies -989.720902 Eh
Sum of electronic and thermal Energies -989.699809 Eh
Sum of electronic and thermal Enthalpies -989.698864 Eh
Sum of electronic and thermal Free Energies -989.773509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6040 1.5891 -0.3060 1.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5813 -117.8205 -116.0334 -0.6322 -4.2020 -3.7875

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