GENERAL INFO

Title: 000114632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 2 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: -753.665094509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5115 -2.2707 -2.0668 5.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3471 -74.2332 -73.8396 3.2002 2.3789 0.7245

JOB |

Energies

Energy Value Units
SCF Done: -753.665069202 Eh
Zero-point correction 0.220146 Eh
Thermal correction to Energy 0.235943 Eh
Thermal correction to Enthalpy 0.236887 Eh
Thermal correction to Gibbs Free Energy 0.175953 Eh
Sum of electronic and zero-point Energies -753.444923 Eh
Sum of electronic and thermal Energies -753.429126 Eh
Sum of electronic and thermal Enthalpies -753.428182 Eh
Sum of electronic and thermal Free Energies -753.489116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8098 -2.5760 -0.0023 5.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6744 -72.5515 -74.7327 -3.6857 -0.2222 0.0392

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