GENERAL INFO

Title: 000087746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1286.68284867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0279 0.7017 -1.5520 1.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9901 -136.0484 -135.0888 0.3093 0.1370 1.9572

JOB |

Energies

Energy Value Units
SCF Done: -1286.68292371 Eh
Zero-point correction 0.321932 Eh
Thermal correction to Energy 0.343798 Eh
Thermal correction to Enthalpy 0.344743 Eh
Thermal correction to Gibbs Free Energy 0.266234 Eh
Sum of electronic and zero-point Energies -1286.360992 Eh
Sum of electronic and thermal Energies -1286.339125 Eh
Sum of electronic and thermal Enthalpies -1286.338181 Eh
Sum of electronic and thermal Free Energies -1286.416690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0350 -0.4893 1.6317 1.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9797 -135.5777 -135.7370 -0.3325 -0.1078 2.1292

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