GENERAL INFO

Title: 000087379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -910.173805647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 0.0860 -0.0014 0.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0418 -104.6699 -109.1712 0.0686 4.5872 -0.0393

JOB |

Energies

Energy Value Units
SCF Done: -910.173769024 Eh
Zero-point correction 0.308954 Eh
Thermal correction to Energy 0.327186 Eh
Thermal correction to Enthalpy 0.328130 Eh
Thermal correction to Gibbs Free Energy 0.260591 Eh
Sum of electronic and zero-point Energies -909.864815 Eh
Sum of electronic and thermal Energies -909.846583 Eh
Sum of electronic and thermal Enthalpies -909.845639 Eh
Sum of electronic and thermal Free Energies -909.913178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 0.0864 -0.0013 0.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7641 -104.7023 -109.4501 0.0741 4.3885 -0.0313

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