GENERAL INFO

Title: 000200714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 21 N 3 Si 3
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: -1272.98700393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.0093 2.7567 2.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1548 -94.1674 -102.6144 0.0238 -0.0014 -0.0249

JOB |

Energies

Energy Value Units
SCF Done: -1272.98695952 Eh
Zero-point correction 0.267292 Eh
Thermal correction to Energy 0.286538 Eh
Thermal correction to Enthalpy 0.287482 Eh
Thermal correction to Gibbs Free Energy 0.221010 Eh
Sum of electronic and zero-point Energies -1272.719667 Eh
Sum of electronic and thermal Energies -1272.700422 Eh
Sum of electronic and thermal Enthalpies -1272.699478 Eh
Sum of electronic and thermal Free Energies -1272.765950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 -0.0077 2.7562 2.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1407 -94.1830 -102.0536 -0.0046 0.0217 0.0145

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