GENERAL INFO

Title: spmnme2-pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C6H15N2PPd
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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: -816.489806413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2899 -0.0061 -0.1049 4.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3297 -79.8123 -88.3670 0.0197 -0.1885 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -816.489806413 Eh
Zero-point correction 0.208419 Eh
Thermal correction to Energy 0.222241 Eh
Thermal correction to Enthalpy 0.223185 Eh
Thermal correction to Gibbs Free Energy 0.165686 Eh
Sum of electronic and zero-point Energies -816.281388 Eh
Sum of electronic and thermal Energies -816.267566 Eh
Sum of electronic and thermal Enthalpies -816.266622 Eh
Sum of electronic and thermal Free Energies -816.324121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2899 -0.0061 -0.1049 4.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3297 -79.8123 -88.3670 0.0197 -0.1885 -0.0007

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