GENERAL INFO

Title: 000082126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 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: -949.158313012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0679 0.1010 0.3617 0.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4700 -84.6165 -84.4411 0.0378 -0.0749 0.4895

JOB |

Energies

Energy Value Units
SCF Done: -949.158233704 Eh
Zero-point correction 0.247697 Eh
Thermal correction to Energy 0.266177 Eh
Thermal correction to Enthalpy 0.267121 Eh
Thermal correction to Gibbs Free Energy 0.200439 Eh
Sum of electronic and zero-point Energies -948.910537 Eh
Sum of electronic and thermal Energies -948.892057 Eh
Sum of electronic and thermal Enthalpies -948.891113 Eh
Sum of electronic and thermal Free Energies -948.957795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1081 0.1116 -0.3474 0.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4952 -85.0107 -84.0204 -0.1751 -0.1525 0.1710

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