GENERAL INFO

Title: /vacuum/complexes hepdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 He 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -473.995528314 Eh
Zero-point correction 0.027867 Eh
Thermal correction to Energy 0.033833 Eh
Thermal correction to Enthalpy 0.034777 Eh
Thermal correction to Gibbs Free Energy -0.002020 Eh
Sum of electronic and zero-point Energies -473.967662 Eh
Sum of electronic and thermal Energies -473.961695 Eh
Sum of electronic and thermal Enthalpies -473.960751 Eh
Sum of electronic and thermal Free Energies -473.997549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0426 0.1200 0.3766 0.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8325 -36.2808 -30.7048 -0.2284 -0.7140 1.9869

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