GENERAL INFO

Title: 000145044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 N 2 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: -870.919668674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0252 0.0001 1.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9334 -101.3167 -106.8026 0.0001 0.4434 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -870.919669763 Eh
Zero-point correction 0.357633 Eh
Thermal correction to Energy 0.378200 Eh
Thermal correction to Enthalpy 0.379144 Eh
Thermal correction to Gibbs Free Energy 0.310302 Eh
Sum of electronic and zero-point Energies -870.562037 Eh
Sum of electronic and thermal Energies -870.541470 Eh
Sum of electronic and thermal Enthalpies -870.540526 Eh
Sum of electronic and thermal Free Energies -870.609368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0252 -0.0001 1.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9345 -101.5763 -106.8014 0.0001 -0.4584 0.0001

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