GENERAL INFO

Title: 000079644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 3 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: -1387.18011640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 0.0013 -0.4994 0.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7207 -111.8282 -109.8506 -3.1680 0.9191 1.6343

JOB |

Energies

Energy Value Units
SCF Done: -1387.18012648 Eh
Zero-point correction 0.287372 Eh
Thermal correction to Energy 0.309775 Eh
Thermal correction to Enthalpy 0.310720 Eh
Thermal correction to Gibbs Free Energy 0.236198 Eh
Sum of electronic and zero-point Energies -1386.892755 Eh
Sum of electronic and thermal Energies -1386.870351 Eh
Sum of electronic and thermal Enthalpies -1386.869407 Eh
Sum of electronic and thermal Free Energies -1386.943929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 0.0430 -0.4963 0.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8722 -113.3687 -110.2117 -1.6417 -0.4744 -2.1012

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