GENERAL INFO

Title: 000198728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -1112.38096776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2872 -0.0026 -0.1435 8.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9419 -111.5788 -120.0417 0.0429 0.0805 -2.0412

JOB |

Energies

Energy Value Units
SCF Done: -1112.38094347 Eh
Zero-point correction 0.286094 Eh
Thermal correction to Energy 0.303774 Eh
Thermal correction to Enthalpy 0.304718 Eh
Thermal correction to Gibbs Free Energy 0.240120 Eh
Sum of electronic and zero-point Energies -1112.094850 Eh
Sum of electronic and thermal Energies -1112.077170 Eh
Sum of electronic and thermal Enthalpies -1112.076226 Eh
Sum of electronic and thermal Free Energies -1112.140823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2863 -0.0378 -0.1597 8.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1207 -111.1125 -120.5067 -0.0099 -0.1420 0.0312

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