GENERAL INFO

Title: /fragmentation_of_the_EDA_complex_with_Phtl_anion_as_donor EDA-downPhtl_ZEisomer-NEW_eq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330546
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: -1487.81328994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1831 3.6142 19.9689 22.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5465 -208.8487 -214.0957 37.4878 27.1101 -8.0760

JOB |

Energies

Energy Value Units
SCF Done: -1487.81328994 Eh
Zero-point correction 0.416870 Eh
Thermal correction to Energy 0.444262 Eh
Thermal correction to Enthalpy 0.445206 Eh
Thermal correction to Gibbs Free Energy 0.355405 Eh
Sum of electronic and zero-point Energies -1487.396419 Eh
Sum of electronic and thermal Energies -1487.369028 Eh
Sum of electronic and thermal Enthalpies -1487.368084 Eh
Sum of electronic and thermal Free Energies -1487.457885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1831 3.6143 19.9689 22.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5467 -208.8488 -214.0958 37.4878 27.1101 -8.0760

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