GENERAL INFO

Title: SS-int10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478556
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: -2339.61061552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8359 -1.7455 3.7617 4.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.2688 -269.7551 -281.3527 -4.5361 -0.8948 -7.3430

JOB |

Energies

Energy Value Units
SCF Done: -2339.61061552 Eh
Zero-point correction 0.721493 Eh
Thermal correction to Energy 0.781445 Eh
Thermal correction to Enthalpy 0.782500 Eh
Thermal correction to Gibbs Free Energy 0.619212 Eh
Sum of electronic and zero-point Energies -2338.889122 Eh
Sum of electronic and thermal Energies -2338.829171 Eh
Sum of electronic and thermal Enthalpies -2338.828116 Eh
Sum of electronic and thermal Free Energies -2338.991404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8359 -1.7455 3.7617 4.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.2688 -269.7550 -281.3526 -4.5360 -0.8948 -7.3430

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