GENERAL INFO

Title: 000074036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 O 1 Si 2
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: -931.029991836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1766 -0.1047 0.1337 0.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5010 -78.4517 -79.6875 -1.6332 -0.3295 -1.6410

JOB |

Energies

Energy Value Units
SCF Done: -931.029956536 Eh
Zero-point correction 0.230156 Eh
Thermal correction to Energy 0.247188 Eh
Thermal correction to Enthalpy 0.248132 Eh
Thermal correction to Gibbs Free Energy 0.183057 Eh
Sum of electronic and zero-point Energies -930.799800 Eh
Sum of electronic and thermal Energies -930.782769 Eh
Sum of electronic and thermal Enthalpies -930.781825 Eh
Sum of electronic and thermal Free Energies -930.846900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1609 -0.1842 -0.0123 0.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1072 -77.5302 -81.0219 0.6264 -0.0613 0.0103

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