GENERAL INFO

Title: /Catalytic_cycle_for_EDA_complex_formation_and_radical_generation RAE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330678
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C16H17NO4
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: 0 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: -975.340780248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5759 0.0060 -0.9156 2.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0945 -129.4106 -126.7881 0.0296 -0.5805 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -975.340780248 Eh
Zero-point correction 0.311568 Eh
Thermal correction to Energy 0.329475 Eh
Thermal correction to Enthalpy 0.330419 Eh
Thermal correction to Gibbs Free Energy 0.264316 Eh
Sum of electronic and zero-point Energies -975.029212 Eh
Sum of electronic and thermal Energies -975.011305 Eh
Sum of electronic and thermal Enthalpies -975.010361 Eh
Sum of electronic and thermal Free Energies -975.076464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5759 0.0060 -0.9156 2.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0945 -129.4106 -126.7881 0.0296 -0.5805 -0.0015

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