GENERAL INFO

Title: /vacuum/complexes ph3pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 6 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -814.273678073 Eh
Zero-point correction 0.054085 Eh
Thermal correction to Energy 0.061689 Eh
Thermal correction to Enthalpy 0.062633 Eh
Thermal correction to Gibbs Free Energy 0.019181 Eh
Sum of electronic and zero-point Energies -814.219593 Eh
Sum of electronic and thermal Energies -814.211989 Eh
Sum of electronic and thermal Enthalpies -814.211045 Eh
Sum of electronic and thermal Free Energies -814.254497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 0.0006 0.0000 0.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8517 -50.7939 -50.7956 0.0004 0.0000 0.0000

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