GENERAL INFO

Title: S-ts1prime_j
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478535
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C33H38NO9PdNa
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2298.21646913 Eh
Zero-point correction 0.657376 Eh
Thermal correction to Energy 0.714632 Eh
Thermal correction to Enthalpy 0.715687 Eh
Thermal correction to Gibbs Free Energy 0.556531 Eh
Sum of electronic and zero-point Energies -2297.559093 Eh
Sum of electronic and thermal Energies -2297.501838 Eh
Sum of electronic and thermal Enthalpies -2297.500783 Eh
Sum of electronic and thermal Free Energies -2297.659938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6899 2.4509 2.2307 3.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.6998 -251.4365 -274.9122 2.4583 6.7345 -1.6061

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