GENERAL INFO

Title: 000024764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 O 1 Si 2
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: -893.009253708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0007 -0.0009 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5509 -74.1206 -74.1220 -0.0008 -0.0015 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -893.009258303 Eh
Zero-point correction 0.224951 Eh
Thermal correction to Energy 0.241112 Eh
Thermal correction to Enthalpy 0.242056 Eh
Thermal correction to Gibbs Free Energy 0.180214 Eh
Sum of electronic and zero-point Energies -892.784307 Eh
Sum of electronic and thermal Energies -892.768146 Eh
Sum of electronic and thermal Enthalpies -892.767202 Eh
Sum of electronic and thermal Free Energies -892.829044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0006 0.0001 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5504 -74.1207 -74.1216 -0.0105 -0.0035 -0.0017

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