GENERAL INFO

Title: 000143896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 1 O 1 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: -849.143273349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8494 0.7696 0.0148 2.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9930 -87.9277 -98.0978 1.6356 -0.1110 -0.5946

JOB |

Energies

Energy Value Units
SCF Done: -849.143280943 Eh
Zero-point correction 0.275301 Eh
Thermal correction to Energy 0.293656 Eh
Thermal correction to Enthalpy 0.294600 Eh
Thermal correction to Gibbs Free Energy 0.227711 Eh
Sum of electronic and zero-point Energies -848.867980 Eh
Sum of electronic and thermal Energies -848.849625 Eh
Sum of electronic and thermal Enthalpies -848.848681 Eh
Sum of electronic and thermal Free Energies -848.915570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8346 -0.8037 0.0448 2.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0923 -88.0219 -98.1302 1.1282 -0.0786 0.0717

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