GENERAL INFO

Title: 000140346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 17 N 1 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: -582.496545425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3175 0.0492 0.7390 0.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7627 -59.6212 -62.6556 -0.0483 0.7608 -0.3145

JOB |

Energies

Energy Value Units
SCF Done: -582.496549922 Eh
Zero-point correction 0.218206 Eh
Thermal correction to Energy 0.231553 Eh
Thermal correction to Enthalpy 0.232497 Eh
Thermal correction to Gibbs Free Energy 0.178694 Eh
Sum of electronic and zero-point Energies -582.278344 Eh
Sum of electronic and thermal Energies -582.264997 Eh
Sum of electronic and thermal Enthalpies -582.264053 Eh
Sum of electronic and thermal Free Energies -582.317856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3123 0.0544 -0.7409 0.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6884 -59.6279 -62.6635 0.0403 0.8839 0.3463

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