GENERAL INFO

Title: S-int7a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478542
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C41H43NO8PdNa2
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: -2692.63693241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1101 -2.0969 4.5330 5.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.4321 -293.2239 -322.2100 -4.7999 -19.0344 10.8842

JOB |

Energies

Energy Value Units
SCF Done: -2692.63693241 Eh
Zero-point correction 0.768836 Eh
Thermal correction to Energy 0.832106 Eh
Thermal correction to Enthalpy 0.833161 Eh
Thermal correction to Gibbs Free Energy 0.667063 Eh
Sum of electronic and zero-point Energies -2691.868097 Eh
Sum of electronic and thermal Energies -2691.804826 Eh
Sum of electronic and thermal Enthalpies -2691.803771 Eh
Sum of electronic and thermal Free Energies -2691.969869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1101 -2.0969 4.5330 5.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.4323 -293.2242 -322.2101 -4.8000 -19.0343 10.8843

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