GENERAL INFO

Title: R-int7a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478552
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C41H43NO8PdNa2
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: -2692.63554263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8659 4.6251 -2.2779 5.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.2956 -317.7211 -315.0223 -6.5243 23.4613 15.0008

JOB |

Energies

Energy Value Units
SCF Done: -2692.63554263 Eh
Zero-point correction 0.768090 Eh
Thermal correction to Energy 0.831761 Eh
Thermal correction to Enthalpy 0.832816 Eh
Thermal correction to Gibbs Free Energy 0.664409 Eh
Sum of electronic and zero-point Energies -2691.867453 Eh
Sum of electronic and thermal Energies -2691.803781 Eh
Sum of electronic and thermal Enthalpies -2691.802726 Eh
Sum of electronic and thermal Free Energies -2691.971133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8659 4.6251 -2.2779 5.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.2956 -317.7211 -315.0223 -6.5243 23.4613 15.0008

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