GENERAL INFO

Title: imnme2-pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H11N2PPd
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: -775.969766706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4784 -0.0048 -0.0147 3.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5287 -67.4484 -82.1887 0.0148 -0.0023 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -775.969766706 Eh
Zero-point correction 0.155841 Eh
Thermal correction to Energy 0.168251 Eh
Thermal correction to Enthalpy 0.169195 Eh
Thermal correction to Gibbs Free Energy 0.114465 Eh
Sum of electronic and zero-point Energies -775.813926 Eh
Sum of electronic and thermal Energies -775.801515 Eh
Sum of electronic and thermal Enthalpies -775.800571 Eh
Sum of electronic and thermal Free Energies -775.855302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4784 -0.0048 -0.0147 3.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5287 -67.4483 -82.1887 0.0148 -0.0023 -0.0001

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