GENERAL INFO

Title: SR-int8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478493
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H42NO8PdNa
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: -2339.63999720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4243 -3.8895 8.2698 9.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.8575 -276.2049 -295.9571 10.4504 -17.9616 -5.6625

JOB |

Energies

Energy Value Units
SCF Done: -2339.63999720 Eh
Zero-point correction 0.719109 Eh
Thermal correction to Energy 0.778818 Eh
Thermal correction to Enthalpy 0.779873 Eh
Thermal correction to Gibbs Free Energy 0.618475 Eh
Sum of electronic and zero-point Energies -2338.920889 Eh
Sum of electronic and thermal Energies -2338.861179 Eh
Sum of electronic and thermal Enthalpies -2338.860124 Eh
Sum of electronic and thermal Free Energies -2339.021522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4243 -3.8895 8.2698 9.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.8575 -276.2049 -295.9570 10.4504 -17.9616 -5.6625

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