GENERAL INFO

Title: 000074194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 24 N 4 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: -826.859014902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0017 -0.0031 0.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1017 -89.1672 -89.1662 0.0009 0.0046 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -826.858975136 Eh
Zero-point correction 0.325581 Eh
Thermal correction to Energy 0.344282 Eh
Thermal correction to Enthalpy 0.345226 Eh
Thermal correction to Gibbs Free Energy 0.281292 Eh
Sum of electronic and zero-point Energies -826.533394 Eh
Sum of electronic and thermal Energies -826.514693 Eh
Sum of electronic and thermal Enthalpies -826.513749 Eh
Sum of electronic and thermal Free Energies -826.577683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -0.0027 0.0003 0.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1677 -89.1685 -89.1031 -0.0003 -0.0038 0.0024

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