GENERAL INFO

Title: /template-3/no_CN ts1_noCN_FFONOA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236944
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H33F2N7O5Pd2
Calculation type: Single point Structure
Method(s): RMN15
Temperature 353.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3057.99329800 Eh
Zero-point correction 0.715093 Eh
Thermal correction to Energy 0.790509 Eh
Thermal correction to Enthalpy 0.791627 Eh
Thermal correction to Gibbs Free Energy 0.594114 Eh
Sum of electronic and zero-point Energies -3057.278205 Eh
Sum of electronic and thermal Energies -3057.202789 Eh
Sum of electronic and thermal Enthalpies -3057.201671 Eh
Sum of electronic and thermal Free Energies -3057.399184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7681 -6.9401 -1.7313 7.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-512.7578 -369.4089 -357.8919 -60.3366 -28.6298 -10.2684

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