GENERAL INFO

Title: R-ts1prime_i_c8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478456
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: -2488.45665611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3982 3.7176 -2.5389 5.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.3422 -301.4728 -256.7285 -7.6052 8.4338 -19.7152

JOB |

Energies

Energy Value Units
SCF Done: -2488.45665611 Eh
Zero-point correction 0.690809 Eh
Thermal correction to Energy 0.749816 Eh
Thermal correction to Enthalpy 0.750871 Eh
Thermal correction to Gibbs Free Energy 0.590764 Eh
Sum of electronic and zero-point Energies -2487.765847 Eh
Sum of electronic and thermal Energies -2487.706840 Eh
Sum of electronic and thermal Enthalpies -2487.705785 Eh
Sum of electronic and thermal Free Energies -2487.865893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3982 3.7176 -2.5389 5.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.3422 -301.4728 -256.7285 -7.6052 8.4338 -19.7152

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