GENERAL INFO

Title: imme2nme2-pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C7H15N2PPd
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: -854.617210847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4005 -0.0042 -0.0128 4.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7193 -81.0239 -94.6061 0.0148 0.0165 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -854.617210847 Eh
Zero-point correction 0.212158 Eh
Thermal correction to Energy 0.227636 Eh
Thermal correction to Enthalpy 0.228580 Eh
Thermal correction to Gibbs Free Energy 0.167791 Eh
Sum of electronic and zero-point Energies -854.405052 Eh
Sum of electronic and thermal Energies -854.389575 Eh
Sum of electronic and thermal Enthalpies -854.388631 Eh
Sum of electronic and thermal Free Energies -854.449420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4005 -0.0042 -0.0128 4.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7193 -81.0239 -94.6061 0.0148 0.0165 0.0000

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