GENERAL INFO

Title: S-ts1prime_i_g1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478571
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C38H38NO9PdNa
Calculation type: Single point Minimum
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: -2488.39948433 Eh
Zero-point correction 0.692774 Eh
Thermal correction to Energy 0.751475 Eh
Thermal correction to Enthalpy 0.752530 Eh
Thermal correction to Gibbs Free Energy 0.591356 Eh
Sum of electronic and zero-point Energies -2487.706711 Eh
Sum of electronic and thermal Energies -2487.648009 Eh
Sum of electronic and thermal Enthalpies -2487.646954 Eh
Sum of electronic and thermal Free Energies -2487.808128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4762 -1.1594 -0.5113 4.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.5835 -278.5449 -292.7191 -4.1604 4.7887 -5.6275

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