GENERAL INFO

Title: 000260893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O2Si
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: -1062.89264539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5019 1.9674 0.5329 2.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2232 -123.8213 -124.7158 4.1572 0.6777 0.7278

JOB |

Energies

Energy Value Units
SCF Done: -1062.89251290 Eh
Zero-point correction 0.360121 Eh
Thermal correction to Energy 0.381872 Eh
Thermal correction to Enthalpy 0.382816 Eh
Thermal correction to Gibbs Free Energy 0.306120 Eh
Sum of electronic and zero-point Energies -1062.532392 Eh
Sum of electronic and thermal Energies -1062.510641 Eh
Sum of electronic and thermal Enthalpies -1062.509696 Eh
Sum of electronic and thermal Free Energies -1062.586393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4815 1.9246 0.6862 2.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6486 -123.7058 -125.0734 -4.3588 -2.6976 0.1010

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