GENERAL INFO

Title: 000289633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22Si
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: -987.477266292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6683 0.2253 -0.2784 0.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1687 -120.1170 -119.8211 0.7917 -2.1454 -0.5702

JOB |

Energies

Energy Value Units
SCF Done: -987.477267915 Eh
Zero-point correction 0.338764 Eh
Thermal correction to Energy 0.359923 Eh
Thermal correction to Enthalpy 0.360868 Eh
Thermal correction to Gibbs Free Energy 0.286731 Eh
Sum of electronic and zero-point Energies -987.138504 Eh
Sum of electronic and thermal Energies -987.117344 Eh
Sum of electronic and thermal Enthalpies -987.116400 Eh
Sum of electronic and thermal Free Energies -987.190537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6542 0.3328 0.1899 0.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3917 -119.6796 -120.1684 -1.7085 -1.9006 0.5859

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