GENERAL INFO

Title: 000070560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 N 2 O 1 Si 2
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: -1272.35962990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4710 -3.1627 -0.0202 3.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9163 -122.7491 -120.7685 2.7974 0.0490 0.0158

JOB |

Energies

Energy Value Units
SCF Done: -1272.35954132 Eh
Zero-point correction 0.342752 Eh
Thermal correction to Energy 0.367375 Eh
Thermal correction to Enthalpy 0.368320 Eh
Thermal correction to Gibbs Free Energy 0.286896 Eh
Sum of electronic and zero-point Energies -1272.016789 Eh
Sum of electronic and thermal Energies -1271.992166 Eh
Sum of electronic and thermal Enthalpies -1271.991222 Eh
Sum of electronic and thermal Free Energies -1272.072646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1636 3.2878 -0.0044 3.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0649 -122.0844 -120.7684 -1.8838 -0.0221 0.0286

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