GENERAL INFO

Title: 000280170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3OSi
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: -996.568338387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8097 -4.3936 0.2579 5.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2935 -107.9776 -114.7082 10.8896 -2.4478 0.0588

JOB |

Energies

Energy Value Units
SCF Done: -996.568351680 Eh
Zero-point correction 0.289710 Eh
Thermal correction to Energy 0.310724 Eh
Thermal correction to Enthalpy 0.311668 Eh
Thermal correction to Gibbs Free Energy 0.237805 Eh
Sum of electronic and zero-point Energies -996.278642 Eh
Sum of electronic and thermal Energies -996.257628 Eh
Sum of electronic and thermal Enthalpies -996.256684 Eh
Sum of electronic and thermal Free Energies -996.330547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0844 4.1335 0.3370 5.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2427 -107.9126 -114.9371 9.9182 0.9061 -0.5791

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