GENERAL INFO

Title: /fragmentation_of_the_EDA_complex_with_Phtl_anion_as_donor EDA-downPhtl_ZZisomer_eq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330535
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C24H21N2O6
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -1487.81548728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.9136 4.4054 -0.0161 24.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.2897 -189.0632 -212.9337 27.9333 1.0567 0.7143

JOB |

Energies

Energy Value Units
SCF Done: -1487.81548728 Eh
Zero-point correction 0.416888 Eh
Thermal correction to Energy 0.444255 Eh
Thermal correction to Enthalpy 0.445199 Eh
Thermal correction to Gibbs Free Energy 0.355851 Eh
Sum of electronic and zero-point Energies -1487.398599 Eh
Sum of electronic and thermal Energies -1487.371232 Eh
Sum of electronic and thermal Enthalpies -1487.370288 Eh
Sum of electronic and thermal Free Energies -1487.459636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.9136 4.4054 -0.0161 24.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.2897 -189.0632 -212.9336 27.9333 1.0567 0.7142

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