GENERAL INFO

Title: 000280785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO2Si
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: -1040.88610103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9725 1.0001 0.4853 2.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0809 -113.1057 -119.1938 -1.4186 -0.8032 2.7452

JOB |

Energies

Energy Value Units
SCF Done: -1040.88609946 Eh
Zero-point correction 0.339965 Eh
Thermal correction to Energy 0.362445 Eh
Thermal correction to Enthalpy 0.363389 Eh
Thermal correction to Gibbs Free Energy 0.286999 Eh
Sum of electronic and zero-point Energies -1040.546135 Eh
Sum of electronic and thermal Energies -1040.523655 Eh
Sum of electronic and thermal Enthalpies -1040.522710 Eh
Sum of electronic and thermal Free Energies -1040.599100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9269 1.1849 -0.1015 2.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5016 -111.6823 -120.2717 2.0239 -0.0725 0.1267

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