GENERAL INFO

Title: pph3pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C18H18P2Pd
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: -1507.48674839 Eh
Zero-point correction 0.302454 Eh
Thermal correction to Energy 0.324043 Eh
Thermal correction to Enthalpy 0.324987 Eh
Thermal correction to Gibbs Free Energy 0.246388 Eh
Sum of electronic and zero-point Energies -1507.184294 Eh
Sum of electronic and thermal Energies -1507.162705 Eh
Sum of electronic and thermal Enthalpies -1507.161761 Eh
Sum of electronic and thermal Free Energies -1507.240360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1608 -0.0013 -0.0022 1.1608

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3588 -146.2683 -146.2974 0.0031 0.0038 0.0048

Report data Creative Commons License
This HTML file Creative Commons License