GENERAL INFO

Title: 000054242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 1 O 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: -1006.09334863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0337 0.2324 -1.0081 1.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8518 -111.0715 -120.4380 -0.0211 2.2499 1.1468

JOB |

Energies

Energy Value Units
SCF Done: -1006.09333842 Eh
Zero-point correction 0.389888 Eh
Thermal correction to Energy 0.411172 Eh
Thermal correction to Enthalpy 0.412116 Eh
Thermal correction to Gibbs Free Energy 0.336894 Eh
Sum of electronic and zero-point Energies -1005.703450 Eh
Sum of electronic and thermal Energies -1005.682166 Eh
Sum of electronic and thermal Enthalpies -1005.681222 Eh
Sum of electronic and thermal Free Energies -1005.756444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 -0.2432 -1.0060 1.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0213 -111.2633 -120.0138 -0.7460 -2.3102 -1.6475

Report data Creative Commons License
This HTML file Creative Commons License