GENERAL INFO

Title: 000030172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 22 N 2 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: -866.614270162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 -0.2789 0.0022 0.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2623 -85.0948 -91.1807 0.0554 -0.2704 0.0134

JOB |

Energies

Energy Value Units
SCF Done: -866.614266586 Eh
Zero-point correction 0.302574 Eh
Thermal correction to Energy 0.322705 Eh
Thermal correction to Enthalpy 0.323650 Eh
Thermal correction to Gibbs Free Energy 0.251066 Eh
Sum of electronic and zero-point Energies -866.311692 Eh
Sum of electronic and thermal Energies -866.291561 Eh
Sum of electronic and thermal Enthalpies -866.290617 Eh
Sum of electronic and thermal Free Energies -866.363200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 0.2790 -0.0025 0.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2695 -85.1544 -91.1734 0.0126 0.4671 0.0085

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