GENERAL INFO

Title: /vacuum/complexes imidazolpdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 7 N 2 P 1 Pd 1
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: -697.352894370 Eh
Zero-point correction 0.100076 Eh
Thermal correction to Energy 0.109216 Eh
Thermal correction to Enthalpy 0.110160 Eh
Thermal correction to Gibbs Free Energy 0.061974 Eh
Sum of electronic and zero-point Energies -697.252818 Eh
Sum of electronic and thermal Energies -697.243678 Eh
Sum of electronic and thermal Enthalpies -697.242734 Eh
Sum of electronic and thermal Free Energies -697.290920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3953 -1.2343 -0.0086 5.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7078 -58.8753 -69.2178 4.7631 0.0105 0.0027

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