GENERAL INFO

Title: /vacuum/complexes nchpdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 4 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: -564.546224815 Eh
Zero-point correction 0.044867 Eh
Thermal correction to Energy 0.052100 Eh
Thermal correction to Enthalpy 0.053044 Eh
Thermal correction to Gibbs Free Energy 0.012829 Eh
Sum of electronic and zero-point Energies -564.501357 Eh
Sum of electronic and thermal Energies -564.494125 Eh
Sum of electronic and thermal Enthalpies -564.493181 Eh
Sum of electronic and thermal Free Energies -564.533396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1324 -0.4676 1.0824 2.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6131 -47.1293 -42.8572 -4.4914 10.3805 -2.2741

Report data Creative Commons License
This HTML file Creative Commons License