GENERAL INFO

Title: S-int5prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478539
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: -2530.96750190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0559 -0.3535 5.0328 5.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.8407 -298.4573 -319.2911 -6.9524 7.8013 -6.1852

JOB |

Energies

Energy Value Units
SCF Done: -2530.96750190 Eh
Zero-point correction 0.778229 Eh
Thermal correction to Energy 0.839729 Eh
Thermal correction to Enthalpy 0.840784 Eh
Thermal correction to Gibbs Free Energy 0.674913 Eh
Sum of electronic and zero-point Energies -2530.189273 Eh
Sum of electronic and thermal Energies -2530.127772 Eh
Sum of electronic and thermal Enthalpies -2530.126717 Eh
Sum of electronic and thermal Free Energies -2530.292589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0559 -0.3535 5.0328 5.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.8406 -298.4570 -319.2910 -6.9525 7.8014 -6.1853

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