GENERAL INFO

Title: 000080125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 26 N 2 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: -794.832519283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.3321 -0.0018 0.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5128 -92.3863 -92.3464 -0.0024 -1.1890 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -794.832502491 Eh
Zero-point correction 0.348779 Eh
Thermal correction to Energy 0.368906 Eh
Thermal correction to Enthalpy 0.369850 Eh
Thermal correction to Gibbs Free Energy 0.297509 Eh
Sum of electronic and zero-point Energies -794.483723 Eh
Sum of electronic and thermal Energies -794.463596 Eh
Sum of electronic and thermal Enthalpies -794.462652 Eh
Sum of electronic and thermal Free Energies -794.534994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.3324 0.0010 0.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5730 -92.3095 -92.2872 -0.0002 1.2321 0.0062

Report data Creative Commons License
This HTML file Creative Commons License