GENERAL INFO

Title: 000239056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20Si
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: -910.186519599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2340 -0.6230 0.0501 0.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9333 -110.5674 -103.0085 -1.9572 1.7012 -1.9558

JOB |

Energies

Energy Value Units
SCF Done: -910.186436742 Eh
Zero-point correction 0.306473 Eh
Thermal correction to Energy 0.324978 Eh
Thermal correction to Enthalpy 0.325922 Eh
Thermal correction to Gibbs Free Energy 0.258466 Eh
Sum of electronic and zero-point Energies -909.879964 Eh
Sum of electronic and thermal Energies -909.861459 Eh
Sum of electronic and thermal Enthalpies -909.860515 Eh
Sum of electronic and thermal Free Energies -909.927971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1709 0.6439 -0.0490 0.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2984 -111.1340 -103.4075 1.7325 -2.0133 -1.8482

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