GENERAL INFO

Title: 000077687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -715.605156107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2051 0.8957 1.7759 1.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3136 -70.8964 -74.8123 -1.2952 2.4089 -4.4591

JOB |

Energies

Energy Value Units
SCF Done: -715.605168917 Eh
Zero-point correction 0.216287 Eh
Thermal correction to Energy 0.231504 Eh
Thermal correction to Enthalpy 0.232448 Eh
Thermal correction to Gibbs Free Energy 0.172441 Eh
Sum of electronic and zero-point Energies -715.388882 Eh
Sum of electronic and thermal Energies -715.373665 Eh
Sum of electronic and thermal Enthalpies -715.372721 Eh
Sum of electronic and thermal Free Energies -715.432728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1619 -1.9840 -0.1882 1.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9983 -76.7767 -68.7612 1.8496 -1.4729 -2.0865

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