GENERAL INFO

Title: R-ts1prime_j_c3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478473
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: -2298.28014638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2074 2.3352 2.3388 3.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.9176 -234.9585 -254.2017 -8.0501 12.7317 10.9815

JOB |

Energies

Energy Value Units
SCF Done: -2298.28014638 Eh
Zero-point correction 0.655611 Eh
Thermal correction to Energy 0.713018 Eh
Thermal correction to Enthalpy 0.714073 Eh
Thermal correction to Gibbs Free Energy 0.555393 Eh
Sum of electronic and zero-point Energies -2297.624536 Eh
Sum of electronic and thermal Energies -2297.567129 Eh
Sum of electronic and thermal Enthalpies -2297.566074 Eh
Sum of electronic and thermal Free Energies -2297.724753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2074 2.3352 2.3389 3.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.9176 -234.9584 -254.2017 -8.0501 12.7317 10.9815

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