GENERAL INFO

Title: R-ts4prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478549
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C41H44NO8PdNa
Calculation type: Geometry optimization TS
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: -2530.95465364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3769 0.0313 0.0897 3.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.0241 -300.0796 -319.9124 -6.5685 -7.4296 2.2863

JOB |

Energies

Energy Value Units
SCF Done: -2530.95465364 Eh
Zero-point correction 0.772879 Eh
Thermal correction to Energy 0.835177 Eh
Thermal correction to Enthalpy 0.836232 Eh
Thermal correction to Gibbs Free Energy 0.670667 Eh
Sum of electronic and zero-point Energies -2530.181774 Eh
Sum of electronic and thermal Energies -2530.119477 Eh
Sum of electronic and thermal Enthalpies -2530.118422 Eh
Sum of electronic and thermal Free Energies -2530.283987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3769 0.0313 0.0897 3.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.0241 -300.0792 -319.9123 -6.5685 -7.4296 2.2864

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