GENERAL INFO

Title: SS-int12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478484
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: -2339.68290702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1705 2.3827 12.2583 16.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.3062 -274.8879 -292.0462 19.5931 12.8469 -4.5743

JOB |

Energies

Energy Value Units
SCF Done: -2339.68290702 Eh
Zero-point correction 0.720304 Eh
Thermal correction to Energy 0.779741 Eh
Thermal correction to Enthalpy 0.780796 Eh
Thermal correction to Gibbs Free Energy 0.620079 Eh
Sum of electronic and zero-point Energies -2338.962603 Eh
Sum of electronic and thermal Energies -2338.903166 Eh
Sum of electronic and thermal Enthalpies -2338.902111 Eh
Sum of electronic and thermal Free Energies -2339.062828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1705 2.3827 12.2583 16.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.3063 -274.8879 -292.0462 19.5931 12.8469 -4.5743

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