GENERAL INFO

Title: S-ts1primei_c3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478445
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C38H38NO9PdNa
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: -2488.46293006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5069 0.0213 -1.6093 8.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.2993 -261.2493 -280.0286 -23.5991 -3.6792 -3.0547

JOB |

Energies

Energy Value Units
SCF Done: -2488.46293006 Eh
Zero-point correction 0.690881 Eh
Thermal correction to Energy 0.749632 Eh
Thermal correction to Enthalpy 0.750687 Eh
Thermal correction to Gibbs Free Energy 0.591419 Eh
Sum of electronic and zero-point Energies -2487.772049 Eh
Sum of electronic and thermal Energies -2487.713298 Eh
Sum of electronic and thermal Enthalpies -2487.712243 Eh
Sum of electronic and thermal Free Energies -2487.871511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5069 0.0213 -1.6092 8.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.2992 -261.2493 -280.0285 -23.5991 -3.6792 -3.0547

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