GENERAL INFO

Title: 000027573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 N 2 O 2 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: -788.119957981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 -0.2449 0.0012 0.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8851 -72.4220 -78.3067 -0.0023 -1.4370 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -788.119954362 Eh
Zero-point correction 0.246054 Eh
Thermal correction to Energy 0.263460 Eh
Thermal correction to Enthalpy 0.264404 Eh
Thermal correction to Gibbs Free Energy 0.198724 Eh
Sum of electronic and zero-point Energies -787.873900 Eh
Sum of electronic and thermal Energies -787.856495 Eh
Sum of electronic and thermal Enthalpies -787.855551 Eh
Sum of electronic and thermal Free Energies -787.921230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 0.2448 -0.0011 0.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9168 -72.4974 -78.2750 0.0143 1.6466 0.0025

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