GENERAL INFO

Title: 000154228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 1 O 5 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: -1306.68464765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2796 -3.4866 5.5727 6.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1955 -125.6067 -144.7525 5.9154 5.1440 -2.6275

JOB |

Energies

Energy Value Units
SCF Done: -1306.68456798 Eh
Zero-point correction 0.406592 Eh
Thermal correction to Energy 0.432069 Eh
Thermal correction to Enthalpy 0.433013 Eh
Thermal correction to Gibbs Free Energy 0.347468 Eh
Sum of electronic and zero-point Energies -1306.277976 Eh
Sum of electronic and thermal Energies -1306.252499 Eh
Sum of electronic and thermal Enthalpies -1306.251555 Eh
Sum of electronic and thermal Free Energies -1306.337100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4647 1.2391 -6.4158 6.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4140 -129.9589 -139.2904 -7.5520 -2.8914 -7.9419

Report data Creative Commons License
This HTML file Creative Commons License