GENERAL INFO

Title: 000123468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 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: -1075.59290448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2844 -0.0036 -0.2021 6.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4321 -107.8911 -115.4376 -0.0257 -0.2612 -1.7563

JOB |

Energies

Energy Value Units
SCF Done: -1075.59287268 Eh
Zero-point correction 0.304117 Eh
Thermal correction to Energy 0.320682 Eh
Thermal correction to Enthalpy 0.321626 Eh
Thermal correction to Gibbs Free Energy 0.259677 Eh
Sum of electronic and zero-point Energies -1075.288756 Eh
Sum of electronic and thermal Energies -1075.272191 Eh
Sum of electronic and thermal Enthalpies -1075.271247 Eh
Sum of electronic and thermal Free Energies -1075.333196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2837 -0.0414 -0.2133 6.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6858 -107.5027 -115.8252 0.0076 0.1778 0.0245

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