GENERAL INFO

Title: RS-int10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478503
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: -2339.63821823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7698 -3.2183 -13.5042 14.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.3166 -260.8441 -270.8478 2.2188 -19.0749 34.0189

JOB |

Energies

Energy Value Units
SCF Done: -2339.63821823 Eh
Zero-point correction 0.719382 Eh
Thermal correction to Energy 0.779766 Eh
Thermal correction to Enthalpy 0.780821 Eh
Thermal correction to Gibbs Free Energy 0.614069 Eh
Sum of electronic and zero-point Energies -2338.918836 Eh
Sum of electronic and thermal Energies -2338.858452 Eh
Sum of electronic and thermal Enthalpies -2338.857397 Eh
Sum of electronic and thermal Free Energies -2339.024149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7698 -3.2183 -13.5042 14.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.3166 -260.8441 -270.8478 2.2188 -19.0749 34.0188

Report data Creative Commons License
This HTML file Creative Commons License