GENERAL INFO

Title: R-int3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478544
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H44NO8PdNa
Calculation type: Geometry optimization Minimum
Method(s): MN15
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: -2340.80225480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2979 -0.6804 -1.4764 5.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.3757 -284.1086 -276.4810 27.7698 12.7314 6.9553

JOB |

Energies

Energy Value Units
SCF Done: -2340.80225480 Eh
Zero-point correction 0.743446 Eh
Thermal correction to Energy 0.803596 Eh
Thermal correction to Enthalpy 0.804651 Eh
Thermal correction to Gibbs Free Energy 0.642544 Eh
Sum of electronic and zero-point Energies -2340.058809 Eh
Sum of electronic and thermal Energies -2339.998659 Eh
Sum of electronic and thermal Enthalpies -2339.997604 Eh
Sum of electronic and thermal Free Energies -2340.159711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2979 -0.6804 -1.4764 5.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.3757 -284.1086 -276.4811 27.7697 12.7314 6.9553

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