GENERAL INFO

Title: h2_eta1_pdhph32_vacuum
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H9P2Pd
Calculation type: Geometry optimization Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -815.794580179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0159 0.7257 0.0387 0.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6918 -41.0571 -48.0707 0.0635 0.0012 -0.0636

JOB |

Energies

Energy Value Units
SCF Done: -815.794580179 Eh
Zero-point correction 0.074536 Eh
Thermal correction to Energy 0.083032 Eh
Thermal correction to Enthalpy 0.083977 Eh
Thermal correction to Gibbs Free Energy 0.040346 Eh
Sum of electronic and zero-point Energies -815.720044 Eh
Sum of electronic and thermal Energies -815.711548 Eh
Sum of electronic and thermal Enthalpies -815.710604 Eh
Sum of electronic and thermal Free Energies -815.754234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0159 0.7257 0.0387 0.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6918 -41.0571 -48.0707 0.0635 0.0012 -0.0636

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