GENERAL INFO

Title: /vacuum/complexes h2opdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 5 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -547.531547296 Eh
Zero-point correction 0.051470 Eh
Thermal correction to Energy 0.057635 Eh
Thermal correction to Enthalpy 0.058579 Eh
Thermal correction to Gibbs Free Energy 0.021273 Eh
Sum of electronic and zero-point Energies -547.480077 Eh
Sum of electronic and thermal Energies -547.473913 Eh
Sum of electronic and thermal Enthalpies -547.472969 Eh
Sum of electronic and thermal Free Energies -547.510274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9076 -0.0322 1.5582 2.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8182 -40.9133 -43.2360 -0.0885 5.1610 0.0204

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