GENERAL INFO

Title: R-int5prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478461
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C41H44NO8PdNa
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: -2531.02647799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6825 -3.9332 0.2465 4.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.9038 -301.0476 -309.8558 -5.1413 -12.4052 -3.3774

JOB |

Energies

Energy Value Units
SCF Done: -2531.02647799 Eh
Zero-point correction 0.775850 Eh
Thermal correction to Energy 0.838313 Eh
Thermal correction to Enthalpy 0.839368 Eh
Thermal correction to Gibbs Free Energy 0.673136 Eh
Sum of electronic and zero-point Energies -2530.250628 Eh
Sum of electronic and thermal Energies -2530.188165 Eh
Sum of electronic and thermal Enthalpies -2530.187110 Eh
Sum of electronic and thermal Free Energies -2530.353342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6825 -3.9332 0.2465 4.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.9039 -301.0476 -309.8558 -5.1413 -12.4052 -3.3774

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