GENERAL INFO

Title: 000268027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O2Si
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: -1098.53917295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2717 -1.3886 1.0536 1.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5020 -127.4413 -125.1871 -6.6057 5.0765 -0.7560

JOB |

Energies

Energy Value Units
SCF Done: -1098.53919999 Eh
Zero-point correction 0.322499 Eh
Thermal correction to Energy 0.343631 Eh
Thermal correction to Enthalpy 0.344575 Eh
Thermal correction to Gibbs Free Energy 0.269012 Eh
Sum of electronic and zero-point Energies -1098.216701 Eh
Sum of electronic and thermal Energies -1098.195569 Eh
Sum of electronic and thermal Enthalpies -1098.194625 Eh
Sum of electronic and thermal Free Energies -1098.270188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0286 1.7472 -0.2389 1.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6421 -127.4616 -126.2994 5.0862 -2.1007 -1.1988

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