GENERAL INFO

Title: S-int4prime_d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478538
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: -2530.97692263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5432 -0.7380 -2.9540 5.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.7310 -303.5292 -313.1609 19.7281 7.2680 -7.7755

JOB |

Energies

Energy Value Units
SCF Done: -2530.97692263 Eh
Zero-point correction 0.780828 Eh
Thermal correction to Energy 0.842309 Eh
Thermal correction to Enthalpy 0.843364 Eh
Thermal correction to Gibbs Free Energy 0.678904 Eh
Sum of electronic and zero-point Energies -2530.196094 Eh
Sum of electronic and thermal Energies -2530.134613 Eh
Sum of electronic and thermal Enthalpies -2530.133558 Eh
Sum of electronic and thermal Free Energies -2530.298018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5432 -0.7380 -2.9540 5.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.7309 -303.5291 -313.1608 19.7282 7.2681 -7.7756

Report data Creative Commons License
This HTML file Creative Commons License