GENERAL INFO

Title: 000089815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 19 N 1 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: -948.210659825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0472 -0.0179 -0.6495 0.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0137 -77.7289 -81.8705 -0.7872 0.3531 1.9079

JOB |

Energies

Energy Value Units
SCF Done: -948.210674603 Eh
Zero-point correction 0.240349 Eh
Thermal correction to Energy 0.258496 Eh
Thermal correction to Enthalpy 0.259441 Eh
Thermal correction to Gibbs Free Energy 0.194612 Eh
Sum of electronic and zero-point Energies -947.970326 Eh
Sum of electronic and thermal Energies -947.952178 Eh
Sum of electronic and thermal Enthalpies -947.951234 Eh
Sum of electronic and thermal Free Energies -948.016063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0471 -0.6397 0.1143 0.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9961 -80.9704 -78.6394 -0.1561 0.7836 2.4982

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