GENERAL INFO

Title: /vacuum/complexes h2pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 5 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: -472.280602346 Eh
Zero-point correction 0.040766 Eh
Thermal correction to Energy 0.046849 Eh
Thermal correction to Enthalpy 0.047793 Eh
Thermal correction to Gibbs Free Energy 0.010035 Eh
Sum of electronic and zero-point Energies -472.239837 Eh
Sum of electronic and thermal Energies -472.233753 Eh
Sum of electronic and thermal Enthalpies -472.232809 Eh
Sum of electronic and thermal Free Energies -472.270567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2008 0.0135 -0.0131 1.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7918 -37.6248 -38.0361 0.0032 -0.0140 -0.0007

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