GENERAL INFO

Title: S-ts1_e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478470
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C50H53N2O12PdNa
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: -3233.77586303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7673 -3.5753 -0.0191 5.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.6006 -315.2288 -405.7218 5.1885 6.8195 11.6127

JOB |

Energies

Energy Value Units
SCF Done: -3233.77586303 Eh
Zero-point correction 0.949658 Eh
Thermal correction to Energy 1.028490 Eh
Thermal correction to Enthalpy 1.029545 Eh
Thermal correction to Gibbs Free Energy 0.827793 Eh
Sum of electronic and zero-point Energies -3232.826205 Eh
Sum of electronic and thermal Energies -3232.747373 Eh
Sum of electronic and thermal Enthalpies -3232.746318 Eh
Sum of electronic and thermal Free Energies -3232.948070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7673 -3.5753 -0.0191 5.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.6006 -315.2288 -405.7218 5.1885 6.8195 11.6127

Report data Creative Commons License
This HTML file Creative Commons License