GENERAL INFO

Title: 000140418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 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: -1138.54077445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 -0.0617 0.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1666 -130.0264 -137.6668 -6.3852 -0.0147 0.0201

JOB |

Energies

Energy Value Units
SCF Done: -1138.54081724 Eh
Zero-point correction 0.345285 Eh
Thermal correction to Energy 0.365766 Eh
Thermal correction to Enthalpy 0.366710 Eh
Thermal correction to Gibbs Free Energy 0.295870 Eh
Sum of electronic and zero-point Energies -1138.195532 Eh
Sum of electronic and thermal Energies -1138.175052 Eh
Sum of electronic and thermal Enthalpies -1138.174107 Eh
Sum of electronic and thermal Free Energies -1138.244947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0613 -0.0001 0.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9701 -137.6459 -131.2217 0.0029 6.7430 0.0024

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