GENERAL INFO

Title: /vacuum/complexes pme3pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 12 P 2 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: -932.249973882 Eh
Zero-point correction 0.141679 Eh
Thermal correction to Energy 0.153882 Eh
Thermal correction to Enthalpy 0.154826 Eh
Thermal correction to Gibbs Free Energy 0.101179 Eh
Sum of electronic and zero-point Energies -932.108295 Eh
Sum of electronic and thermal Energies -932.096092 Eh
Sum of electronic and thermal Enthalpies -932.095148 Eh
Sum of electronic and thermal Free Energies -932.148795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3586 -0.0004 -0.0020 1.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2591 -69.6509 -69.6521 0.0007 0.0021 0.0008

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