GENERAL INFO

Title: 000087621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 N 2 O 1 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: -947.291879349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3586 1.9537 2.7817 3.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5032 -108.5105 -112.2943 4.5089 2.5867 -2.7773

JOB |

Energies

Energy Value Units
SCF Done: -947.291930937 Eh
Zero-point correction 0.385212 Eh
Thermal correction to Energy 0.408565 Eh
Thermal correction to Enthalpy 0.409509 Eh
Thermal correction to Gibbs Free Energy 0.331607 Eh
Sum of electronic and zero-point Energies -946.906718 Eh
Sum of electronic and thermal Energies -946.883366 Eh
Sum of electronic and thermal Enthalpies -946.882422 Eh
Sum of electronic and thermal Free Energies -946.960324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2308 1.7294 2.9402 3.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0703 -108.2750 -113.0139 4.2418 3.1795 -2.4920

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