GENERAL INFO

Title: 000205460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO2Si
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: -962.359819864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2009 0.0695 0.9808 4.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0486 -97.1377 -105.5808 -0.0082 -0.5671 -0.1404

JOB |

Energies

Energy Value Units
SCF Done: -962.359809162 Eh
Zero-point correction 0.290341 Eh
Thermal correction to Energy 0.307532 Eh
Thermal correction to Enthalpy 0.308476 Eh
Thermal correction to Gibbs Free Energy 0.245142 Eh
Sum of electronic and zero-point Energies -962.069468 Eh
Sum of electronic and thermal Energies -962.052277 Eh
Sum of electronic and thermal Enthalpies -962.051333 Eh
Sum of electronic and thermal Free Energies -962.114667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1900 -0.0027 1.0286 4.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3615 -97.1343 -105.5123 -0.0207 0.3584 -0.0428

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