GENERAL INFO

Title: 000134015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 3 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: -883.373345006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2298 -0.4541 0.4782 4.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0258 -88.4183 -104.4417 -2.5896 4.0857 2.5078

JOB |

Energies

Energy Value Units
SCF Done: -883.373405097 Eh
Zero-point correction 0.281325 Eh
Thermal correction to Energy 0.300231 Eh
Thermal correction to Enthalpy 0.301175 Eh
Thermal correction to Gibbs Free Energy 0.232795 Eh
Sum of electronic and zero-point Energies -883.092080 Eh
Sum of electronic and thermal Energies -883.073174 Eh
Sum of electronic and thermal Enthalpies -883.072230 Eh
Sum of electronic and thermal Free Energies -883.140610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2661 -0.3471 0.1105 4.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5371 -88.2928 -105.2687 -1.1668 0.5018 1.4135

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