GENERAL INFO

Title: /vacuum/complexes hpdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 8 P 2 Pd 1
Calculation type: Single point TS
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -815.430714936 Eh
Zero-point correction 0.069364 Eh
Thermal correction to Energy 0.077394 Eh
Thermal correction to Enthalpy 0.078338 Eh
Thermal correction to Gibbs Free Energy 0.035798 Eh
Sum of electronic and zero-point Energies -815.361351 Eh
Sum of electronic and thermal Energies -815.353321 Eh
Sum of electronic and thermal Enthalpies -815.352377 Eh
Sum of electronic and thermal Free Energies -815.394917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.2929 0.0000 0.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0982 -58.3720 -36.2582 0.0023 0.0000 0.0000

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