GENERAL INFO

Title: S-int7a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478454
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: -2692.68761053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7942 2.6776 6.9263 7.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.0595 -268.0682 -323.8089 -4.7420 24.5885 -12.6053

JOB |

Energies

Energy Value Units
SCF Done: -2692.68761053 Eh
Zero-point correction 0.766882 Eh
Thermal correction to Energy 0.830461 Eh
Thermal correction to Enthalpy 0.831516 Eh
Thermal correction to Gibbs Free Energy 0.664871 Eh
Sum of electronic and zero-point Energies -2691.920729 Eh
Sum of electronic and thermal Energies -2691.857149 Eh
Sum of electronic and thermal Enthalpies -2691.856094 Eh
Sum of electronic and thermal Free Energies -2692.022739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7942 2.6776 6.9263 7.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.0593 -268.0680 -323.8088 -4.7420 24.5885 -12.6052

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