GENERAL INFO

Title: 000077507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 3 Si 3
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: -1446.84990631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0868 0.0039 0.5224 0.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6133 -108.4569 -105.3753 -0.0776 0.5425 -0.0543

JOB |

Energies

Energy Value Units
SCF Done: -1446.84987517 Eh
Zero-point correction 0.252047 Eh
Thermal correction to Energy 0.274001 Eh
Thermal correction to Enthalpy 0.274945 Eh
Thermal correction to Gibbs Free Energy 0.200302 Eh
Sum of electronic and zero-point Energies -1446.597828 Eh
Sum of electronic and thermal Energies -1446.575875 Eh
Sum of electronic and thermal Enthalpies -1446.574930 Eh
Sum of electronic and thermal Free Energies -1446.649573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 0.0008 0.5302 0.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5431 -108.6195 -105.1642 0.1362 0.0715 0.0025

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