GENERAL INFO

Title: /Marcus_Theory/SET C2_D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494982
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C17H17NO3
Calculation type: Geometry optimization Minimum
Method(s): wB97xD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -937.282619581 Eh

Spin

S^2

S**2 before annihilation = 0.7732

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1718 0.8554 2.6291 6.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7257 -85.8387 -109.4117 -18.8381 -13.9392 -2.3909

JOB |

Energies

Energy Value Units
SCF Done: -937.282619581 Eh
Zero-point correction 0.315117 Eh
Thermal correction to Energy 0.331881 Eh
Thermal correction to Enthalpy 0.332826 Eh
Thermal correction to Gibbs Free Energy 0.267467 Eh
Sum of electronic and zero-point Energies -936.967502 Eh
Sum of electronic and thermal Energies -936.950738 Eh
Sum of electronic and thermal Enthalpies -936.949794 Eh
Sum of electronic and thermal Free Energies -937.015153 Eh

Spin

S^2

S**2 before annihilation = 0.7732

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1718 0.8554 2.6291 6.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7257 -85.8386 -109.4117 -18.8381 -13.9392 -2.3909

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