GENERAL INFO

Title: 000074110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 27 N 1 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: -1281.42438032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0075 0.0010 -0.0447 0.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1720 -107.1687 -110.5524 0.0076 0.2620 -0.0115

JOB |

Energies

Energy Value Units
SCF Done: -1281.42431794 Eh
Zero-point correction 0.339112 Eh
Thermal correction to Energy 0.362298 Eh
Thermal correction to Enthalpy 0.363242 Eh
Thermal correction to Gibbs Free Energy 0.288927 Eh
Sum of electronic and zero-point Energies -1281.085206 Eh
Sum of electronic and thermal Energies -1281.062020 Eh
Sum of electronic and thermal Enthalpies -1281.061076 Eh
Sum of electronic and thermal Free Energies -1281.135391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.0045 -0.0449 0.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1708 -107.1516 -110.5682 -0.0063 -0.0124 0.0094

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