GENERAL INFO

Title: 000142396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 31 N 1 P 2 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: -1752.75698666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1331 5.4505 1.1304 6.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4902 -131.1494 -135.8445 1.8378 -4.7598 1.8761

JOB |

Energies

Energy Value Units
SCF Done: -1752.75685625 Eh
Zero-point correction 0.392846 Eh
Thermal correction to Energy 0.422582 Eh
Thermal correction to Enthalpy 0.423526 Eh
Thermal correction to Gibbs Free Energy 0.331933 Eh
Sum of electronic and zero-point Energies -1752.364011 Eh
Sum of electronic and thermal Energies -1752.334274 Eh
Sum of electronic and thermal Enthalpies -1752.333330 Eh
Sum of electronic and thermal Free Energies -1752.424923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0640 -4.9248 -0.1941 6.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6338 -129.5460 -137.2116 -2.4530 2.6922 1.2646

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