GENERAL INFO

Title: 000145380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 4 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: -1113.80182051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0006 0.5501 0.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0655 -102.0473 -103.5449 7.2720 0.0148 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1113.80179639 Eh
Zero-point correction 0.273843 Eh
Thermal correction to Energy 0.294799 Eh
Thermal correction to Enthalpy 0.295743 Eh
Thermal correction to Gibbs Free Energy 0.223529 Eh
Sum of electronic and zero-point Energies -1113.527954 Eh
Sum of electronic and thermal Energies -1113.506998 Eh
Sum of electronic and thermal Enthalpies -1113.506053 Eh
Sum of electronic and thermal Free Energies -1113.578267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0003 0.5502 0.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5650 -102.5484 -103.4730 6.7182 0.0019 -0.0042

Report data Creative Commons License
This HTML file Creative Commons License