GENERAL INFO

Title: S-int3prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478599
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C41H44NO8PdNa
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: -2530.97908685 Eh
Zero-point correction 0.778740 Eh
Thermal correction to Energy 0.841140 Eh
Thermal correction to Enthalpy 0.842195 Eh
Thermal correction to Gibbs Free Energy 0.676824 Eh
Sum of electronic and zero-point Energies -2530.200347 Eh
Sum of electronic and thermal Energies -2530.137947 Eh
Sum of electronic and thermal Enthalpies -2530.136892 Eh
Sum of electronic and thermal Free Energies -2530.302263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5774 -2.6162 2.1885 3.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.5747 -316.8825 -309.7314 8.4770 -1.9991 0.0132

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