GENERAL INFO

Title: 000261117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22OSi
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: -1176.81678195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4787 0.2931 0.3369 1.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7154 -132.2518 -137.2643 0.5675 -0.7445 3.1266

JOB |

Energies

Energy Value Units
SCF Done: -1176.81678048 Eh
Zero-point correction 0.365366 Eh
Thermal correction to Energy 0.387935 Eh
Thermal correction to Enthalpy 0.388879 Eh
Thermal correction to Gibbs Free Energy 0.310021 Eh
Sum of electronic and zero-point Energies -1176.451414 Eh
Sum of electronic and thermal Energies -1176.428846 Eh
Sum of electronic and thermal Enthalpies -1176.427901 Eh
Sum of electronic and thermal Free Energies -1176.506759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0979 0.8795 -0.6378 1.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2617 -136.1276 -135.3137 1.2591 -0.0376 -3.0264

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