GENERAL INFO

Title: 000074965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 15 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: -543.270323293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0587 0.0336 -0.1326 0.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6695 -52.9512 -55.9748 0.1234 0.3734 -0.1411

JOB |

Energies

Energy Value Units
SCF Done: -543.270280506 Eh
Zero-point correction 0.190585 Eh
Thermal correction to Energy 0.201936 Eh
Thermal correction to Enthalpy 0.202880 Eh
Thermal correction to Gibbs Free Energy 0.154893 Eh
Sum of electronic and zero-point Energies -543.079695 Eh
Sum of electronic and thermal Energies -543.068345 Eh
Sum of electronic and thermal Enthalpies -543.067401 Eh
Sum of electronic and thermal Free Energies -543.115387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0511 0.0381 0.1341 0.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7225 -52.9430 -55.9367 -0.1094 0.5854 0.0021

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