GENERAL INFO

Title: S-ts1prime_i_g11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478575
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C38H38NO9PdNa
Calculation type: Single point Structure
Method(s): RMN15
Temperature 333.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2488.40089159 Eh
Zero-point correction 0.692454 Eh
Thermal correction to Energy 0.751306 Eh
Thermal correction to Enthalpy 0.752361 Eh
Thermal correction to Gibbs Free Energy 0.592648 Eh
Sum of electronic and zero-point Energies -2487.708437 Eh
Sum of electronic and thermal Energies -2487.649585 Eh
Sum of electronic and thermal Enthalpies -2487.648530 Eh
Sum of electronic and thermal Free Energies -2487.808244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8012 1.5023 1.4426 2.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.4052 -291.5826 -297.6248 1.0862 1.2021 -17.2044

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