GENERAL INFO

Title: 000074576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 1 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: -946.092780742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3137 -0.5078 0.6023 1.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4139 -103.4101 -104.9702 -0.6927 -3.9140 1.0043

JOB |

Energies

Energy Value Units
SCF Done: -946.092687495 Eh
Zero-point correction 0.284953 Eh
Thermal correction to Energy 0.302190 Eh
Thermal correction to Enthalpy 0.303134 Eh
Thermal correction to Gibbs Free Energy 0.237813 Eh
Sum of electronic and zero-point Energies -945.807735 Eh
Sum of electronic and thermal Energies -945.790498 Eh
Sum of electronic and thermal Enthalpies -945.789553 Eh
Sum of electronic and thermal Free Energies -945.854874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3761 -0.3856 0.5508 1.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3928 -103.1272 -105.3427 -0.9106 -3.4692 1.2431

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