GENERAL INFO

Title: 000277991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20OSi
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -680.886625970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1226 0.4373 0.6309 1.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7120 -72.0032 -75.7473 -3.4617 -0.1104 -1.7429

JOB |

Energies

Energy Value Units
SCF Done: -680.886534499 Eh
Zero-point correction 0.260819 Eh
Thermal correction to Energy 0.276116 Eh
Thermal correction to Enthalpy 0.277060 Eh
Thermal correction to Gibbs Free Energy 0.220581 Eh
Sum of electronic and zero-point Energies -680.625715 Eh
Sum of electronic and thermal Energies -680.610418 Eh
Sum of electronic and thermal Enthalpies -680.609474 Eh
Sum of electronic and thermal Free Energies -680.665953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1960 -0.4669 -0.4481 1.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9216 -72.2012 -75.2515 3.6609 0.0770 -1.7356

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