GENERAL INFO

Title: RS-int9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478502
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: -2339.66239696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9645 3.0311 4.2479 5.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.0755 -261.5836 -288.3565 2.3717 29.0417 14.6180

JOB |

Energies

Energy Value Units
SCF Done: -2339.66239697 Eh
Zero-point correction 0.720626 Eh
Thermal correction to Energy 0.779697 Eh
Thermal correction to Enthalpy 0.780752 Eh
Thermal correction to Gibbs Free Energy 0.621833 Eh
Sum of electronic and zero-point Energies -2338.941771 Eh
Sum of electronic and thermal Energies -2338.882700 Eh
Sum of electronic and thermal Enthalpies -2338.881645 Eh
Sum of electronic and thermal Free Energies -2339.040563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9645 3.0311 4.2480 5.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.0755 -261.5836 -288.3565 2.3717 29.0416 14.6180

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