GENERAL INFO

Title: imnh2-pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C3H11N2P2Pd
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: -1040.89683066 Eh
Zero-point correction 0.138410 Eh
Thermal correction to Energy 0.150600 Eh
Thermal correction to Enthalpy 0.151544 Eh
Thermal correction to Gibbs Free Energy 0.097666 Eh
Sum of electronic and zero-point Energies -1040.758421 Eh
Sum of electronic and thermal Energies -1040.746231 Eh
Sum of electronic and thermal Enthalpies -1040.745287 Eh
Sum of electronic and thermal Free Energies -1040.799165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8642 -0.0058 0.0044 2.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2559 -55.3586 -63.6324 0.0143 -0.0003 0.0063

Report data Creative Commons License
This HTML file Creative Commons License