GENERAL INFO

Title: RR-in10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478563
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: -2339.61805764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5224 1.3470 1.1138 2.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.0460 -272.7163 -285.7123 -0.9962 -10.5209 -7.9257

JOB |

Energies

Energy Value Units
SCF Done: -2339.61805764 Eh
Zero-point correction 0.721931 Eh
Thermal correction to Energy 0.781473 Eh
Thermal correction to Enthalpy 0.782528 Eh
Thermal correction to Gibbs Free Energy 0.619889 Eh
Sum of electronic and zero-point Energies -2338.896127 Eh
Sum of electronic and thermal Energies -2338.836584 Eh
Sum of electronic and thermal Enthalpies -2338.835529 Eh
Sum of electronic and thermal Free Energies -2338.998169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5224 1.3469 1.1139 2.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.0459 -272.7164 -285.7124 -0.9963 -10.5209 -7.9256

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