GENERAL INFO

Title: 000170789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 3 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: -944.182150587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1552 0.1105 1.5486 1.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2484 -81.4753 -107.2085 -0.7733 4.8046 0.2949

JOB |

Energies

Energy Value Units
SCF Done: -944.182136278 Eh
Zero-point correction 0.269408 Eh
Thermal correction to Energy 0.288625 Eh
Thermal correction to Enthalpy 0.289569 Eh
Thermal correction to Gibbs Free Energy 0.217403 Eh
Sum of electronic and zero-point Energies -943.912729 Eh
Sum of electronic and thermal Energies -943.893511 Eh
Sum of electronic and thermal Enthalpies -943.892567 Eh
Sum of electronic and thermal Free Energies -943.964733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1620 0.1067 1.5483 1.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1141 -81.5224 -107.2577 -1.0582 4.2992 0.4011

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