GENERAL INFO

Title: 000093933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -1096.38765562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9273 -0.2898 -0.3243 4.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4081 -110.2355 -117.7722 8.9548 -3.5185 1.9241

JOB |

Energies

Energy Value Units
SCF Done: -1096.38764599 Eh
Zero-point correction 0.374856 Eh
Thermal correction to Energy 0.398961 Eh
Thermal correction to Enthalpy 0.399905 Eh
Thermal correction to Gibbs Free Energy 0.314959 Eh
Sum of electronic and zero-point Energies -1096.012790 Eh
Sum of electronic and thermal Energies -1095.988685 Eh
Sum of electronic and thermal Enthalpies -1095.987741 Eh
Sum of electronic and thermal Free Energies -1096.072687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9124 0.3908 -0.4240 4.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9022 -115.5062 -113.6415 0.5433 11.8144 -3.9467

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