GENERAL INFO

Title: 000140027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -773.987734190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8190 0.0226 -0.0029 2.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5105 -83.0655 -93.2084 -0.2080 0.0132 1.1467

JOB |

Energies

Energy Value Units
SCF Done: -773.987705352 Eh
Zero-point correction 0.270453 Eh
Thermal correction to Energy 0.287541 Eh
Thermal correction to Enthalpy 0.288485 Eh
Thermal correction to Gibbs Free Energy 0.225029 Eh
Sum of electronic and zero-point Energies -773.717252 Eh
Sum of electronic and thermal Energies -773.700164 Eh
Sum of electronic and thermal Enthalpies -773.699220 Eh
Sum of electronic and thermal Free Energies -773.762676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8200 0.0146 -0.0047 2.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1194 -82.9359 -93.3367 -0.2286 0.0465 0.0046

Report data Creative Commons License
This HTML file Creative Commons License