GENERAL INFO

Title: 000138649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 N 1 P 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: -924.265509919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8183 0.2804 -1.4560 4.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2799 -74.2780 -75.7916 0.0612 0.5817 0.1409

JOB |

Energies

Energy Value Units
SCF Done: -924.265471142 Eh
Zero-point correction 0.226806 Eh
Thermal correction to Energy 0.242492 Eh
Thermal correction to Enthalpy 0.243436 Eh
Thermal correction to Gibbs Free Energy 0.184341 Eh
Sum of electronic and zero-point Energies -924.038665 Eh
Sum of electronic and thermal Energies -924.022979 Eh
Sum of electronic and thermal Enthalpies -924.022035 Eh
Sum of electronic and thermal Free Energies -924.081130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7901 0.1931 -1.5425 4.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3855 -74.2950 -75.9518 -0.0589 -0.6273 0.2356

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