GENERAL INFO

Title: SS-int10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478481
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: -2339.66703663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0338 -4.3024 6.3702 8.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.2212 -263.5344 -274.8383 -0.4783 -8.7249 -6.0011

JOB |

Energies

Energy Value Units
SCF Done: -2339.66703663 Eh
Zero-point correction 0.720084 Eh
Thermal correction to Energy 0.779861 Eh
Thermal correction to Enthalpy 0.780916 Eh
Thermal correction to Gibbs Free Energy 0.618218 Eh
Sum of electronic and zero-point Energies -2338.946952 Eh
Sum of electronic and thermal Energies -2338.887176 Eh
Sum of electronic and thermal Enthalpies -2338.886121 Eh
Sum of electronic and thermal Free Energies -2339.048819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0338 -4.3024 6.3702 8.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.2212 -263.5344 -274.8383 -0.4783 -8.7249 -6.0011

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