GENERAL INFO

Title: /vacuum/complexes nh2ptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 5 N 1 P 1 Pt 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: -518.563048990 Eh
Zero-point correction 0.050904 Eh
Thermal correction to Energy 0.057193 Eh
Thermal correction to Enthalpy 0.058137 Eh
Thermal correction to Gibbs Free Energy 0.019208 Eh
Sum of electronic and zero-point Energies -518.512145 Eh
Sum of electronic and thermal Energies -518.505856 Eh
Sum of electronic and thermal Enthalpies -518.504912 Eh
Sum of electronic and thermal Free Energies -518.543841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8987 0.0001 -1.0966 3.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0232 -51.9222 -55.7688 0.0006 3.8786 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License