GENERAL INFO

Title: 000167468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 2 Si 1
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: -910.651928399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2100 0.2361 1.1736 1.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4857 -100.8759 -101.6945 3.7241 5.3408 0.3973

JOB |

Energies

Energy Value Units
SCF Done: -910.651826760 Eh
Zero-point correction 0.333674 Eh
Thermal correction to Energy 0.355029 Eh
Thermal correction to Enthalpy 0.355973 Eh
Thermal correction to Gibbs Free Energy 0.283067 Eh
Sum of electronic and zero-point Energies -910.318153 Eh
Sum of electronic and thermal Energies -910.296798 Eh
Sum of electronic and thermal Enthalpies -910.295854 Eh
Sum of electronic and thermal Free Energies -910.368759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1084 -0.6579 -1.1121 1.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4913 -101.8327 -102.1178 -4.0443 -4.3721 -0.4495

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