GENERAL INFO

Title: pd_picyne_3_pph3_ts_1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271221
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C84H51PPd
Calculation type: Single point Minimum
Method(s): RwB97XD - Grimme-D2
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: -3697.44064585 Eh
Zero-point correction 1.085942 Eh
Thermal correction to Energy 1.150154 Eh
Thermal correction to Enthalpy 1.151099 Eh
Thermal correction to Gibbs Free Energy 0.986271 Eh
Sum of electronic and zero-point Energies -3696.354704 Eh
Sum of electronic and thermal Energies -3696.290491 Eh
Sum of electronic and thermal Enthalpies -3696.289547 Eh
Sum of electronic and thermal Free Energies -3696.454375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7066 -3.3020 0.4556 3.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-462.2366 -473.3629 -499.3784 2.6736 -1.9301 4.8611

Report data Creative Commons License
This HTML file Creative Commons License