GENERAL INFO

Title: 000297535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187032
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: -990.119859260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4982 0.8265 0.6649 1.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3283 -117.5266 -118.4701 -0.7640 -1.6214 -0.2257

JOB |

Energies

Energy Value Units
SCF Done: -990.119856448 Eh
Zero-point correction 0.397898 Eh
Thermal correction to Energy 0.420771 Eh
Thermal correction to Enthalpy 0.421715 Eh
Thermal correction to Gibbs Free Energy 0.343431 Eh
Sum of electronic and zero-point Energies -989.721958 Eh
Sum of electronic and thermal Energies -989.699086 Eh
Sum of electronic and thermal Enthalpies -989.698142 Eh
Sum of electronic and thermal Free Energies -989.776426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4971 0.7862 -0.7125 1.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2575 -117.3030 -118.4023 0.7306 -1.7478 -0.0108

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