GENERAL INFO

Title: 000139656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 1 P 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: -1247.34056636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2193 0.7352 -3.0892 3.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5930 -137.9603 -145.6313 1.1750 4.3964 0.6248

JOB |

Energies

Energy Value Units
SCF Done: -1247.34043253 Eh
Zero-point correction 0.392859 Eh
Thermal correction to Energy 0.416371 Eh
Thermal correction to Enthalpy 0.417315 Eh
Thermal correction to Gibbs Free Energy 0.338981 Eh
Sum of electronic and zero-point Energies -1246.947574 Eh
Sum of electronic and thermal Energies -1246.924061 Eh
Sum of electronic and thermal Enthalpies -1246.923117 Eh
Sum of electronic and thermal Free Energies -1247.001452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3013 -0.2198 -3.1619 3.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0253 -137.8869 -144.0303 1.9126 -4.1279 0.4406

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