GENERAL INFO

Title: 000087359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 6 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: -1326.56680357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7636 0.0946 0.1086 1.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2891 -124.4019 -130.8951 -6.4606 -3.6651 2.2712

JOB |

Energies

Energy Value Units
SCF Done: -1326.56677579 Eh
Zero-point correction 0.393800 Eh
Thermal correction to Energy 0.420875 Eh
Thermal correction to Enthalpy 0.421819 Eh
Thermal correction to Gibbs Free Energy 0.332483 Eh
Sum of electronic and zero-point Energies -1326.172976 Eh
Sum of electronic and thermal Energies -1326.145901 Eh
Sum of electronic and thermal Enthalpies -1326.144957 Eh
Sum of electronic and thermal Free Energies -1326.234292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7580 -0.1913 -0.0271 1.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9307 -124.3551 -131.4406 7.1142 0.6533 -0.8759

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