GENERAL INFO

Title: RR-ts5prime_f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478404
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H43NO8Pd
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: -2177.88715932 Eh
Zero-point correction 0.726189 Eh
Thermal correction to Energy 0.783008 Eh
Thermal correction to Enthalpy 0.784063 Eh
Thermal correction to Gibbs Free Energy 0.630652 Eh
Sum of electronic and zero-point Energies -2177.160971 Eh
Sum of electronic and thermal Energies -2177.104151 Eh
Sum of electronic and thermal Enthalpies -2177.103096 Eh
Sum of electronic and thermal Free Energies -2177.256507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0298 4.1458 7.4171 8.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.0237 -268.8865 -298.8751 2.5651 17.3356 -1.1412

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