GENERAL INFO

Title: 000262879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO2Si
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: -923.113973666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2069 0.0330 2.4571 2.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5941 -86.2405 -98.8304 0.2648 3.5610 -4.4139

JOB |

Energies

Energy Value Units
SCF Done: -923.113928430 Eh
Zero-point correction 0.258172 Eh
Thermal correction to Energy 0.276264 Eh
Thermal correction to Enthalpy 0.277209 Eh
Thermal correction to Gibbs Free Energy 0.210382 Eh
Sum of electronic and zero-point Energies -922.855756 Eh
Sum of electronic and thermal Energies -922.837664 Eh
Sum of electronic and thermal Enthalpies -922.836720 Eh
Sum of electronic and thermal Free Energies -922.903546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0829 -0.4231 2.4287 2.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6431 -88.6033 -96.4259 2.1160 -2.5334 6.8678

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