GENERAL INFO

Title: 000087562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 20 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: -1041.64247387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.4017 -0.0140 3.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7102 -87.9118 -92.4767 -0.0001 -0.0107 -0.0191

JOB |

Energies

Energy Value Units
SCF Done: -1041.64247387 Eh
Zero-point correction 0.264002 Eh
Thermal correction to Energy 0.283858 Eh
Thermal correction to Enthalpy 0.284802 Eh
Thermal correction to Gibbs Free Energy 0.216292 Eh
Sum of electronic and zero-point Energies -1041.378471 Eh
Sum of electronic and thermal Energies -1041.358616 Eh
Sum of electronic and thermal Enthalpies -1041.357671 Eh
Sum of electronic and thermal Free Energies -1041.426181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.4017 0.0023 3.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7102 -88.1962 -92.4768 0.0000 -0.0016 0.0034

Report data Creative Commons License
This HTML file Creative Commons License