GENERAL INFO

Title: R-ts1prime_j_c1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478471
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C33H38NO9PdNa
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: -2298.27785305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0486 0.0046 0.6784 2.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.0491 -259.2159 -252.9474 -3.0724 15.7979 10.4864

JOB |

Energies

Energy Value Units
SCF Done: -2298.27785305 Eh
Zero-point correction 0.655355 Eh
Thermal correction to Energy 0.712982 Eh
Thermal correction to Enthalpy 0.714037 Eh
Thermal correction to Gibbs Free Energy 0.554309 Eh
Sum of electronic and zero-point Energies -2297.622498 Eh
Sum of electronic and thermal Energies -2297.564871 Eh
Sum of electronic and thermal Enthalpies -2297.563816 Eh
Sum of electronic and thermal Free Energies -2297.723544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0486 0.0046 0.6784 2.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.0490 -259.2158 -252.9474 -3.0724 15.7979 10.4865

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