GENERAL INFO

Title: 000207257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H23N3Si
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: -771.578034311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1862 0.2149 -0.0678 0.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3600 -84.4878 -83.6815 -0.0853 -0.5685 -0.3313

JOB |

Energies

Energy Value Units
SCF Done: -771.578070748 Eh
Zero-point correction 0.308682 Eh
Thermal correction to Energy 0.326388 Eh
Thermal correction to Enthalpy 0.327333 Eh
Thermal correction to Gibbs Free Energy 0.265004 Eh
Sum of electronic and zero-point Energies -771.269389 Eh
Sum of electronic and thermal Energies -771.251682 Eh
Sum of electronic and thermal Enthalpies -771.250738 Eh
Sum of electronic and thermal Free Energies -771.313067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2489 -0.1494 0.0392 0.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6766 -84.1447 -83.7008 0.2243 0.7584 -0.2425

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