GENERAL INFO

Title: 000142018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 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: -1064.53989431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4189 -1.7167 0.0048 2.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6701 -101.4845 -104.6421 -2.7134 0.0056 -0.0104

JOB |

Energies

Energy Value Units
SCF Done: -1064.53989278 Eh
Zero-point correction 0.287666 Eh
Thermal correction to Energy 0.307395 Eh
Thermal correction to Enthalpy 0.308339 Eh
Thermal correction to Gibbs Free Energy 0.239672 Eh
Sum of electronic and zero-point Energies -1064.252226 Eh
Sum of electronic and thermal Energies -1064.232498 Eh
Sum of electronic and thermal Enthalpies -1064.231554 Eh
Sum of electronic and thermal Free Energies -1064.300221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4150 -1.7199 0.0004 2.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6511 -101.4654 -104.6422 2.6789 -0.0013 0.0013

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