GENERAL INFO

Title: R-ts1prime_j_c2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478472
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: -2298.27784498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0510 0.0048 0.6739 2.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.0932 -259.3711 -252.8023 -3.1110 15.6640 10.4032

JOB |

Energies

Energy Value Units
SCF Done: -2298.27784498 Eh
Zero-point correction 0.655377 Eh
Thermal correction to Energy 0.712976 Eh
Thermal correction to Enthalpy 0.714031 Eh
Thermal correction to Gibbs Free Energy 0.554751 Eh
Sum of electronic and zero-point Energies -2297.622468 Eh
Sum of electronic and thermal Energies -2297.564869 Eh
Sum of electronic and thermal Enthalpies -2297.563814 Eh
Sum of electronic and thermal Free Energies -2297.723094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0509 0.0048 0.6738 2.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.0933 -259.3712 -252.8024 -3.1110 15.6640 10.4031

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