GENERAL INFO

Title: 000076505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -754.890995076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1325 0.0000 0.0000 0.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2445 -77.0129 -80.2341 0.0006 0.0010 -3.3813

JOB |

Energies

Energy Value Units
SCF Done: -754.890946086 Eh
Zero-point correction 0.246326 Eh
Thermal correction to Energy 0.261229 Eh
Thermal correction to Enthalpy 0.262173 Eh
Thermal correction to Gibbs Free Energy 0.206638 Eh
Sum of electronic and zero-point Energies -754.644620 Eh
Sum of electronic and thermal Energies -754.629717 Eh
Sum of electronic and thermal Enthalpies -754.628773 Eh
Sum of electronic and thermal Free Energies -754.684308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1318 0.0000 0.0000 0.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2107 -75.6175 -81.6307 0.0000 0.0000 2.2339

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