GENERAL INFO

Title: 000074569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 24 N 2 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: -1006.88151202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0010 0.6249 0.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4429 -95.0929 -90.1072 -3.3070 -0.0024 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1006.88142310 Eh
Zero-point correction 0.308320 Eh
Thermal correction to Energy 0.327997 Eh
Thermal correction to Enthalpy 0.328941 Eh
Thermal correction to Gibbs Free Energy 0.260131 Eh
Sum of electronic and zero-point Energies -1006.573103 Eh
Sum of electronic and thermal Energies -1006.553426 Eh
Sum of electronic and thermal Enthalpies -1006.552482 Eh
Sum of electronic and thermal Free Energies -1006.621292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.6243 -0.0013 0.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8603 -90.2256 -95.6795 0.0038 -3.0102 0.0050

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