GENERAL INFO

Title: /fragmentation_of_the_EDA_complex_with_Phtl_anion_as_donor EDA-upPhtl_EZisomer-NEW_eq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330522
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: -1487.82057715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7955 14.0342 1.0608 14.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4059 -210.1561 -211.6801 -37.5685 0.1571 4.4268

JOB |

Energies

Energy Value Units
SCF Done: -1487.82057715 Eh
Zero-point correction 0.417007 Eh
Thermal correction to Energy 0.443492 Eh
Thermal correction to Enthalpy 0.444436 Eh
Thermal correction to Gibbs Free Energy 0.358331 Eh
Sum of electronic and zero-point Energies -1487.403571 Eh
Sum of electronic and thermal Energies -1487.377085 Eh
Sum of electronic and thermal Enthalpies -1487.376141 Eh
Sum of electronic and thermal Free Energies -1487.462246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7955 14.0342 1.0608 14.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4059 -210.1561 -211.6801 -37.5685 0.1571 4.4268

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