GENERAL INFO

Title: /vacuum/complexes h2pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 9 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: 1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -815.803595140 Eh
Zero-point correction 0.078348 Eh
Thermal correction to Energy 0.087654 Eh
Thermal correction to Enthalpy 0.088599 Eh
Thermal correction to Gibbs Free Energy 0.043250 Eh
Sum of electronic and zero-point Energies -815.725247 Eh
Sum of electronic and thermal Energies -815.715941 Eh
Sum of electronic and thermal Enthalpies -815.714997 Eh
Sum of electronic and thermal Free Energies -815.760345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.5609 0.0000 0.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6219 -43.2033 -18.8058 0.0015 0.0000 0.0000

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