GENERAL INFO

Title: 000286902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O2Si
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: -1134.12673569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5679 1.0369 -1.8752 2.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1772 -111.9633 -130.4817 -0.3453 -0.5877 2.7885

JOB |

Energies

Energy Value Units
SCF Done: -1134.12673611 Eh
Zero-point correction 0.284880 Eh
Thermal correction to Energy 0.304657 Eh
Thermal correction to Enthalpy 0.305601 Eh
Thermal correction to Gibbs Free Energy 0.233117 Eh
Sum of electronic and zero-point Energies -1133.841856 Eh
Sum of electronic and thermal Energies -1133.822079 Eh
Sum of electronic and thermal Enthalpies -1133.821135 Eh
Sum of electronic and thermal Free Energies -1133.893619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2399 1.3753 -1.7218 2.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0546 -113.1707 -129.2962 0.6849 0.5243 5.0165

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