GENERAL INFO

Title: /vacuum/complexes nh3pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 6 N 1 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: -527.683304800 Eh
Zero-point correction 0.065482 Eh
Thermal correction to Energy 0.072466 Eh
Thermal correction to Enthalpy 0.073410 Eh
Thermal correction to Gibbs Free Energy 0.032609 Eh
Sum of electronic and zero-point Energies -527.617823 Eh
Sum of electronic and thermal Energies -527.610839 Eh
Sum of electronic and thermal Enthalpies -527.609895 Eh
Sum of electronic and thermal Free Energies -527.650696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8620 0.0084 0.0000 2.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.3196 -43.2419 -43.2430 0.0099 0.0000 0.0000

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