GENERAL INFO

Title: 000025276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17620
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: -774.010478911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5855 -0.2391 -0.3619 0.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4042 -86.4326 -87.8541 2.0181 -3.2124 5.4141

JOB |

Energies

Energy Value Units
SCF Done: -774.010458844 Eh
Zero-point correction 0.271387 Eh
Thermal correction to Energy 0.288089 Eh
Thermal correction to Enthalpy 0.289033 Eh
Thermal correction to Gibbs Free Energy 0.223298 Eh
Sum of electronic and zero-point Energies -773.739072 Eh
Sum of electronic and thermal Energies -773.722370 Eh
Sum of electronic and thermal Enthalpies -773.721425 Eh
Sum of electronic and thermal Free Energies -773.787161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5950 -0.4022 -0.1237 0.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9169 -81.7055 -92.6537 -0.3273 -3.6586 0.3353

Report data Creative Commons License
This HTML file Creative Commons License