GENERAL INFO

Title: 000139638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1498.67073542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7380 -0.8130 3.5675 3.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1867 -146.7787 -152.7615 3.2380 5.1158 -0.6647

JOB |

Energies

Energy Value Units
SCF Done: -1498.67049855 Eh
Zero-point correction 0.384353 Eh
Thermal correction to Energy 0.409231 Eh
Thermal correction to Enthalpy 0.410175 Eh
Thermal correction to Gibbs Free Energy 0.327609 Eh
Sum of electronic and zero-point Energies -1498.286146 Eh
Sum of electronic and thermal Energies -1498.261268 Eh
Sum of electronic and thermal Enthalpies -1498.260323 Eh
Sum of electronic and thermal Free Energies -1498.342890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1665 0.0945 3.0402 3.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8466 -144.3105 -148.1649 2.5508 1.9337 0.0663

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