GENERAL INFO

Title: PdOac2_trimer_smd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478642
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C12H18O12Pd3
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 333.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1751.61927960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0616 -0.0600 0.7166 0.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3407 -183.2910 -161.1460 -0.0479 0.0921 -0.3161

JOB |

Energies

Energy Value Units
SCF Done: -1751.61927960 Eh
Zero-point correction 0.316172 Eh
Thermal correction to Energy 0.356662 Eh
Thermal correction to Enthalpy 0.357717 Eh
Thermal correction to Gibbs Free Energy 0.234591 Eh
Sum of electronic and zero-point Energies -1751.303108 Eh
Sum of electronic and thermal Energies -1751.262617 Eh
Sum of electronic and thermal Enthalpies -1751.261562 Eh
Sum of electronic and thermal Free Energies -1751.384689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0615 -0.0600 0.7166 0.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3408 -183.2909 -161.1460 -0.0479 0.0921 -0.3161

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