GENERAL INFO

Title: nme3pdph3-corr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C3H12NPPd
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: -645.610893308 Eh
Zero-point correction 0.150894 Eh
Thermal correction to Energy 0.161221 Eh
Thermal correction to Enthalpy 0.162165 Eh
Thermal correction to Gibbs Free Energy 0.113205 Eh
Sum of electronic and zero-point Energies -645.460000 Eh
Sum of electronic and thermal Energies -645.449672 Eh
Sum of electronic and thermal Enthalpies -645.448728 Eh
Sum of electronic and thermal Free Energies -645.497688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2964 0.0024 0.0008 2.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9887 -62.1153 -62.1148 0.0021 0.0005 0.0009

Report data Creative Commons License
This HTML file Creative Commons License