GENERAL INFO

Title: 000224225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H20O2Si
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: -1402.98471117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2435 -1.0524 -0.8476 2.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0062 -158.0437 -158.4481 9.9016 7.0048 -2.3001

JOB |

Energies

Energy Value Units
SCF Done: -1402.98477781 Eh
Zero-point correction 0.371608 Eh
Thermal correction to Energy 0.396394 Eh
Thermal correction to Enthalpy 0.397338 Eh
Thermal correction to Gibbs Free Energy 0.313014 Eh
Sum of electronic and zero-point Energies -1402.613170 Eh
Sum of electronic and thermal Energies -1402.588384 Eh
Sum of electronic and thermal Enthalpies -1402.587439 Eh
Sum of electronic and thermal Free Energies -1402.671764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2352 1.3079 0.3930 2.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7004 -159.8600 -156.7962 -11.8239 -2.7614 -1.8237

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