GENERAL INFO

Title: /vacuum/complexes clpdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Cl 1 P 1 Pd 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: -931.413784237 Eh
Zero-point correction 0.027470 Eh
Thermal correction to Energy 0.033207 Eh
Thermal correction to Enthalpy 0.034152 Eh
Thermal correction to Gibbs Free Energy -0.003125 Eh
Sum of electronic and zero-point Energies -931.386315 Eh
Sum of electronic and thermal Energies -931.380577 Eh
Sum of electronic and thermal Enthalpies -931.379633 Eh
Sum of electronic and thermal Free Energies -931.416910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2503 1.2034 -6.0160 6.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6540 -55.4034 -74.2218 0.1638 -0.8200 3.9217

Report data Creative Commons License
This HTML file Creative Commons License