GENERAL INFO

Title: S-ts1prime_i_g9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478574
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: -2488.38799182 Eh
Zero-point correction 0.691278 Eh
Thermal correction to Energy 0.750723 Eh
Thermal correction to Enthalpy 0.751778 Eh
Thermal correction to Gibbs Free Energy 0.586564 Eh
Sum of electronic and zero-point Energies -2487.696714 Eh
Sum of electronic and thermal Energies -2487.637269 Eh
Sum of electronic and thermal Enthalpies -2487.636214 Eh
Sum of electronic and thermal Free Energies -2487.801428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4280 -2.2841 1.3667 5.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.0780 -282.0833 -295.6892 4.2832 0.5556 -7.6029

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