GENERAL INFO

Title: 000038408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 O 5 Si 4
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: -2233.99782533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2195 -0.6428 -0.0124 0.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6389 -174.2023 -185.1138 -3.3235 -0.1834 -0.5831

JOB |

Energies

Energy Value Units
SCF Done: -2233.99780287 Eh
Zero-point correction 0.404359 Eh
Thermal correction to Energy 0.435336 Eh
Thermal correction to Enthalpy 0.436280 Eh
Thermal correction to Gibbs Free Energy 0.341292 Eh
Sum of electronic and zero-point Energies -2233.593444 Eh
Sum of electronic and thermal Energies -2233.562467 Eh
Sum of electronic and thermal Enthalpies -2233.561523 Eh
Sum of electronic and thermal Free Energies -2233.656511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2197 -0.6344 0.0972 0.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8625 -174.0702 -185.0824 3.5722 -0.5763 -0.8427

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