GENERAL INFO

Title: imnme2nme2-pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C9H21N4PPd
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: -1043.91936854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8003 0.4357 0.3497 4.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6479 -106.6409 -117.6814 -0.9864 -0.5229 -1.1167

JOB |

Energies

Energy Value Units
SCF Done: -1043.91936854 Eh
Zero-point correction 0.302284 Eh
Thermal correction to Energy 0.323162 Eh
Thermal correction to Enthalpy 0.324106 Eh
Thermal correction to Gibbs Free Energy 0.250759 Eh
Sum of electronic and zero-point Energies -1043.617085 Eh
Sum of electronic and thermal Energies -1043.596206 Eh
Sum of electronic and thermal Enthalpies -1043.595262 Eh
Sum of electronic and thermal Free Energies -1043.668610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8002 0.4357 0.3497 4.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6479 -106.6409 -117.6814 -0.9864 -0.5229 -1.1167

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