GENERAL INFO

Title: 000087557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -540.869139931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3179 -1.4881 -0.0067 4.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0637 -49.5327 -50.3690 -3.3001 -0.0234 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -540.869151307 Eh
Zero-point correction 0.145715 Eh
Thermal correction to Energy 0.156689 Eh
Thermal correction to Enthalpy 0.157634 Eh
Thermal correction to Gibbs Free Energy 0.109440 Eh
Sum of electronic and zero-point Energies -540.723437 Eh
Sum of electronic and thermal Energies -540.712462 Eh
Sum of electronic and thermal Enthalpies -540.711518 Eh
Sum of electronic and thermal Free Energies -540.759711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3519 -1.3854 -0.0049 4.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7286 -49.2923 -50.3689 3.2082 0.0090 0.0055

Report data Creative Commons License
This HTML file Creative Commons License