GENERAL INFO

Title: 000073695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1137.56090305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3166 0.3094 -0.7094 1.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4738 -125.5707 -129.9483 2.4207 -1.9134 2.6624

JOB |

Energies

Energy Value Units
SCF Done: -1137.56090106 Eh
Zero-point correction 0.338071 Eh
Thermal correction to Energy 0.359233 Eh
Thermal correction to Enthalpy 0.360178 Eh
Thermal correction to Gibbs Free Energy 0.284652 Eh
Sum of electronic and zero-point Energies -1137.222830 Eh
Sum of electronic and thermal Energies -1137.201668 Eh
Sum of electronic and thermal Enthalpies -1137.200724 Eh
Sum of electronic and thermal Free Energies -1137.276249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1824 0.7739 -0.5802 1.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2653 -128.5458 -130.1766 0.7324 -0.8640 -3.2559

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