GENERAL INFO

Title: RR-int10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478489
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: -2339.66827126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6450 2.0542 2.2820 4.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.2925 -265.8869 -281.9370 -1.6263 -16.5221 -9.7562

JOB |

Energies

Energy Value Units
SCF Done: -2339.66827126 Eh
Zero-point correction 0.719657 Eh
Thermal correction to Energy 0.779593 Eh
Thermal correction to Enthalpy 0.780648 Eh
Thermal correction to Gibbs Free Energy 0.616503 Eh
Sum of electronic and zero-point Energies -2338.948614 Eh
Sum of electronic and thermal Energies -2338.888679 Eh
Sum of electronic and thermal Enthalpies -2338.887624 Eh
Sum of electronic and thermal Free Energies -2339.051769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6450 2.0543 2.2820 4.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.2925 -265.8869 -281.9370 -1.6263 -16.5221 -9.7562

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