GENERAL INFO

Title: 000090259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 23 N 3 O 4 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: -1110.27924198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6240 -3.1419 -3.4049 4.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5102 -101.1594 -120.0912 22.0558 4.6824 1.7716

JOB |

Energies

Energy Value Units
SCF Done: -1110.27927479 Eh
Zero-point correction 0.333179 Eh
Thermal correction to Energy 0.357891 Eh
Thermal correction to Enthalpy 0.358835 Eh
Thermal correction to Gibbs Free Energy 0.272935 Eh
Sum of electronic and zero-point Energies -1109.946096 Eh
Sum of electronic and thermal Energies -1109.921384 Eh
Sum of electronic and thermal Enthalpies -1109.920440 Eh
Sum of electronic and thermal Free Energies -1110.006339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6453 -3.2702 3.2704 4.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0800 -101.6754 -120.2165 -22.8788 4.8221 -0.9566

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