GENERAL INFO

Title: SS-int11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478482
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H42NO8PdNa
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: -2339.64469535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1621 -4.0413 15.3197 15.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.1767 -273.9308 -285.6868 30.9119 0.9357 5.6836

JOB |

Energies

Energy Value Units
SCF Done: -2339.64469535 Eh
Zero-point correction 0.719421 Eh
Thermal correction to Energy 0.779144 Eh
Thermal correction to Enthalpy 0.780199 Eh
Thermal correction to Gibbs Free Energy 0.621681 Eh
Sum of electronic and zero-point Energies -2338.925274 Eh
Sum of electronic and thermal Energies -2338.865551 Eh
Sum of electronic and thermal Enthalpies -2338.864496 Eh
Sum of electronic and thermal Free Energies -2339.023015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1621 -4.0414 15.3197 15.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.1767 -273.9308 -285.6868 30.9119 0.9357 5.6836

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