GENERAL INFO

Title: S-ts1prime_i_g3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478572
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: -2488.40142275 Eh
Zero-point correction 0.692613 Eh
Thermal correction to Energy 0.751414 Eh
Thermal correction to Enthalpy 0.752469 Eh
Thermal correction to Gibbs Free Energy 0.589420 Eh
Sum of electronic and zero-point Energies -2487.708810 Eh
Sum of electronic and thermal Energies -2487.650009 Eh
Sum of electronic and thermal Enthalpies -2487.648954 Eh
Sum of electronic and thermal Free Energies -2487.812002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0051 -0.3565 -2.1067 3.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.0674 -277.8567 -292.5420 -2.9944 5.6399 -5.3254

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