GENERAL INFO

Title: /vacuum/complexes ofenopdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 7 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: -701.134884889 Eh
Zero-point correction 0.098198 Eh
Thermal correction to Energy 0.107574 Eh
Thermal correction to Enthalpy 0.108518 Eh
Thermal correction to Gibbs Free Energy 0.059149 Eh
Sum of electronic and zero-point Energies -701.036687 Eh
Sum of electronic and thermal Energies -701.027311 Eh
Sum of electronic and thermal Enthalpies -701.026367 Eh
Sum of electronic and thermal Free Energies -701.075736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7662 0.0055 0.0000 1.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9371 -59.7208 -68.5799 -0.0129 0.0002 -0.0001

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