GENERAL INFO

Title: S-int7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478452
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: -2531.04596944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6014 -0.9623 5.6173 6.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.9679 -272.1212 -309.5338 -15.6176 4.1341 -8.3346

JOB |

Energies

Energy Value Units
SCF Done: -2531.04596944 Eh
Zero-point correction 0.777334 Eh
Thermal correction to Energy 0.838659 Eh
Thermal correction to Enthalpy 0.839714 Eh
Thermal correction to Gibbs Free Energy 0.678942 Eh
Sum of electronic and zero-point Energies -2530.268636 Eh
Sum of electronic and thermal Energies -2530.207311 Eh
Sum of electronic and thermal Enthalpies -2530.206256 Eh
Sum of electronic and thermal Free Energies -2530.367027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6014 -0.9623 5.6173 6.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.9680 -272.1213 -309.5339 -15.6177 4.1341 -8.3346

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