GENERAL INFO

Title: SR-int11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478497
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: -2339.63399059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5899 -3.4836 8.9716 10.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.3375 -277.7139 -298.6565 34.1743 -14.6366 5.0821

JOB |

Energies

Energy Value Units
SCF Done: -2339.63399059 Eh
Zero-point correction 0.718885 Eh
Thermal correction to Energy 0.778912 Eh
Thermal correction to Enthalpy 0.779967 Eh
Thermal correction to Gibbs Free Energy 0.619584 Eh
Sum of electronic and zero-point Energies -2338.915105 Eh
Sum of electronic and thermal Energies -2338.855079 Eh
Sum of electronic and thermal Enthalpies -2338.854024 Eh
Sum of electronic and thermal Free Energies -2339.014406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5899 -3.4836 8.9716 10.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.3374 -277.7139 -298.6565 34.1743 -14.6366 5.0821

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