GENERAL INFO

Title: 000278646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22Si
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: -1101.64568795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0289 0.1304 0.0384 0.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3486 -127.0281 -133.8631 2.0030 2.1602 1.7982

JOB |

Energies

Energy Value Units
SCF Done: -1101.64557501 Eh
Zero-point correction 0.361358 Eh
Thermal correction to Energy 0.382748 Eh
Thermal correction to Enthalpy 0.383692 Eh
Thermal correction to Gibbs Free Energy 0.307821 Eh
Sum of electronic and zero-point Energies -1101.284217 Eh
Sum of electronic and thermal Energies -1101.262827 Eh
Sum of electronic and thermal Enthalpies -1101.261883 Eh
Sum of electronic and thermal Free Energies -1101.337754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1092 -0.0783 -0.0339 0.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4291 -131.0250 -133.7834 -2.5177 -2.6972 -0.3109

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