GENERAL INFO

Title: /vacuum/complexes ohpdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 4 O 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -546.969404530 Eh
Zero-point correction 0.037915 Eh
Thermal correction to Energy 0.044314 Eh
Thermal correction to Enthalpy 0.045258 Eh
Thermal correction to Gibbs Free Energy 0.006576 Eh
Sum of electronic and zero-point Energies -546.931490 Eh
Sum of electronic and thermal Energies -546.925091 Eh
Sum of electronic and thermal Enthalpies -546.924147 Eh
Sum of electronic and thermal Free Energies -546.962828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8173 1.1924 -0.0001 4.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1214 -46.8293 -49.2511 4.3449 0.0003 -0.0002

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