GENERAL INFO

Title: 000123453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -1130.87416035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2917 -1.5932 1.0667 10.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5092 -118.3286 -116.9031 3.1676 -1.1265 -4.9429

JOB |

Energies

Energy Value Units
SCF Done: -1130.87407711 Eh
Zero-point correction 0.321852 Eh
Thermal correction to Energy 0.339817 Eh
Thermal correction to Enthalpy 0.340761 Eh
Thermal correction to Gibbs Free Energy 0.275305 Eh
Sum of electronic and zero-point Energies -1130.552225 Eh
Sum of electronic and thermal Energies -1130.534260 Eh
Sum of electronic and thermal Enthalpies -1130.533316 Eh
Sum of electronic and thermal Free Energies -1130.598772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2264 2.2430 0.0061 10.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6975 -112.2662 -122.6837 -3.2817 -0.5985 -0.5079

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