GENERAL INFO

Title: 000262889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22OSi2
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: -1123.69407297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4482 -0.1500 0.0128 2.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4520 -104.3378 -111.4307 -0.5279 -0.2063 0.1127

JOB |

Energies

Energy Value Units
SCF Done: -1123.69407243 Eh
Zero-point correction 0.303895 Eh
Thermal correction to Energy 0.325574 Eh
Thermal correction to Enthalpy 0.326518 Eh
Thermal correction to Gibbs Free Energy 0.252880 Eh
Sum of electronic and zero-point Energies -1123.390178 Eh
Sum of electronic and thermal Energies -1123.368498 Eh
Sum of electronic and thermal Enthalpies -1123.367554 Eh
Sum of electronic and thermal Free Energies -1123.441192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4520 -0.0122 -0.0197 2.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0603 -104.2368 -111.4355 -0.5062 -0.0019 0.0005

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