GENERAL INFO

Title: 000280166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O2Si
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: -867.827686114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7514 1.3657 0.1047 1.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9587 -93.0576 -90.2874 6.4852 0.2991 -1.5662

JOB |

Energies

Energy Value Units
SCF Done: -867.827697646 Eh
Zero-point correction 0.240582 Eh
Thermal correction to Energy 0.256643 Eh
Thermal correction to Enthalpy 0.257588 Eh
Thermal correction to Gibbs Free Energy 0.195623 Eh
Sum of electronic and zero-point Energies -867.587115 Eh
Sum of electronic and thermal Energies -867.571054 Eh
Sum of electronic and thermal Enthalpies -867.570110 Eh
Sum of electronic and thermal Free Energies -867.632075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7980 -1.3394 -0.0969 1.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8677 -92.4647 -90.2360 -7.0102 -0.1646 -1.6657

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