GENERAL INFO

Title: imnh2-pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C3H7N2PPd
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -697.338519217 Eh
Zero-point correction 0.100503 Eh
Thermal correction to Energy 0.109596 Eh
Thermal correction to Enthalpy 0.110540 Eh
Thermal correction to Gibbs Free Energy 0.062946 Eh
Sum of electronic and zero-point Energies -697.238016 Eh
Sum of electronic and thermal Energies -697.228923 Eh
Sum of electronic and thermal Enthalpies -697.227979 Eh
Sum of electronic and thermal Free Energies -697.275573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7665 0.0067 -0.0003 3.7665

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2269 -55.7047 -69.9302 -0.0038 -0.0002 0.0000

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