GENERAL INFO

Title: S-ts1_c2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478339
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C31H34NO7PdNa
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: -2069.54687908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9042 0.2727 0.5429 1.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.1141 -242.8425 -242.3794 12.4759 -21.0891 -5.2856

JOB |

Energies

Energy Value Units
SCF Done: -2069.54687908 Eh
Zero-point correction 0.593221 Eh
Thermal correction to Energy 0.643319 Eh
Thermal correction to Enthalpy 0.644374 Eh
Thermal correction to Gibbs Free Energy 0.503152 Eh
Sum of electronic and zero-point Energies -2068.953658 Eh
Sum of electronic and thermal Energies -2068.903560 Eh
Sum of electronic and thermal Enthalpies -2068.902505 Eh
Sum of electronic and thermal Free Energies -2069.043727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9042 0.2728 0.5429 1.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.1141 -242.8426 -242.3796 12.4759 -21.0891 -5.2856

Report data Creative Commons License
This HTML file Creative Commons License