GENERAL INFO

Title: /vacuum/complexes nh2pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 5 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -527.084293821 Eh
Zero-point correction 0.049677 Eh
Thermal correction to Energy 0.055462 Eh
Thermal correction to Enthalpy 0.056406 Eh
Thermal correction to Gibbs Free Energy 0.020018 Eh
Sum of electronic and zero-point Energies -527.034617 Eh
Sum of electronic and thermal Energies -527.028832 Eh
Sum of electronic and thermal Enthalpies -527.027888 Eh
Sum of electronic and thermal Free Energies -527.064276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1632 0.0004 0.9458 4.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9003 -48.3188 -52.2674 0.0048 4.1614 -0.0026

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