GENERAL INFO

Title: 000138032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 P 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: -1482.59462016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0454 -0.0375 3.4302 3.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0662 -147.5576 -156.6462 3.1698 -7.3781 -0.7755

JOB |

Energies

Energy Value Units
SCF Done: -1482.59460388 Eh
Zero-point correction 0.395049 Eh
Thermal correction to Energy 0.420972 Eh
Thermal correction to Enthalpy 0.421916 Eh
Thermal correction to Gibbs Free Energy 0.337210 Eh
Sum of electronic and zero-point Energies -1482.199555 Eh
Sum of electronic and thermal Energies -1482.173632 Eh
Sum of electronic and thermal Enthalpies -1482.172688 Eh
Sum of electronic and thermal Free Energies -1482.257394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1877 0.2288 2.3940 3.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6240 -143.5541 -152.0813 1.9796 4.5092 0.4110

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