GENERAL INFO

Title: S-int3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478587
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H44NO8PdNa
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: -2340.80274544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4140 3.5092 0.7201 3.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.6983 -290.8639 -276.5966 3.0252 -14.2637 -0.5133

JOB |

Energies

Energy Value Units
SCF Done: -2340.80274544 Eh
Zero-point correction 0.743375 Eh
Thermal correction to Energy 0.804328 Eh
Thermal correction to Enthalpy 0.805383 Eh
Thermal correction to Gibbs Free Energy 0.642204 Eh
Sum of electronic and zero-point Energies -2340.059370 Eh
Sum of electronic and thermal Energies -2339.998417 Eh
Sum of electronic and thermal Enthalpies -2339.997362 Eh
Sum of electronic and thermal Free Energies -2340.160541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4140 3.5092 0.7201 3.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.6982 -290.8639 -276.5965 3.0252 -14.2638 -0.5132

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