GENERAL INFO

Title: 000078772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 28 N 2 O 3 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: -1059.52598056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5069 -0.7848 2.8726 3.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8595 -101.6299 -119.8776 2.8834 -8.3474 1.5379

JOB |

Energies

Energy Value Units
SCF Done: -1059.52590285 Eh
Zero-point correction 0.390282 Eh
Thermal correction to Energy 0.415672 Eh
Thermal correction to Enthalpy 0.416616 Eh
Thermal correction to Gibbs Free Energy 0.328574 Eh
Sum of electronic and zero-point Energies -1059.135621 Eh
Sum of electronic and thermal Energies -1059.110231 Eh
Sum of electronic and thermal Enthalpies -1059.109287 Eh
Sum of electronic and thermal Free Energies -1059.197328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5189 -0.9340 -2.8257 3.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0610 -101.6016 -120.0304 -2.7193 -8.5280 -2.3306

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