GENERAL INFO

Title: 000262878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168098
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: -923.116090405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5294 -0.8529 -1.6751 1.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6647 -89.1074 -96.8303 -10.4119 -13.0166 1.5122

JOB |

Energies

Energy Value Units
SCF Done: -923.116060210 Eh
Zero-point correction 0.258173 Eh
Thermal correction to Energy 0.276064 Eh
Thermal correction to Enthalpy 0.277008 Eh
Thermal correction to Gibbs Free Energy 0.209380 Eh
Sum of electronic and zero-point Energies -922.857887 Eh
Sum of electronic and thermal Energies -922.839996 Eh
Sum of electronic and thermal Enthalpies -922.839052 Eh
Sum of electronic and thermal Free Energies -922.906680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5478 -0.9435 1.6189 1.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5535 -85.9056 -98.5460 9.8558 -11.6681 -1.8733

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