GENERAL INFO

Title: 000005840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 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: -1014.33805813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3450 0.6425 -0.6460 1.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0328 -104.2788 -108.1846 2.4995 -2.7161 -5.1827

JOB |

Energies

Energy Value Units
SCF Done: -1014.33806092 Eh
Zero-point correction 0.253518 Eh
Thermal correction to Energy 0.270679 Eh
Thermal correction to Enthalpy 0.271623 Eh
Thermal correction to Gibbs Free Energy 0.209006 Eh
Sum of electronic and zero-point Energies -1014.084543 Eh
Sum of electronic and thermal Energies -1014.067382 Eh
Sum of electronic and thermal Enthalpies -1014.066438 Eh
Sum of electronic and thermal Free Energies -1014.129055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1038 -0.1813 1.1789 1.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6406 -111.7203 -99.5055 0.7219 -0.7735 0.0006

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