GENERAL INFO

Title: /Marcus_Theory/SET C1_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494981
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: 0 1

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: -937.482755622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1569 3.5694 -1.7066 3.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9629 -113.5382 -117.1731 7.0487 -11.8160 0.3811

JOB |

Energies

Energy Value Units
SCF Done: -937.482755622 Eh
Zero-point correction 0.314572 Eh
Thermal correction to Energy 0.331368 Eh
Thermal correction to Enthalpy 0.332312 Eh
Thermal correction to Gibbs Free Energy 0.265885 Eh
Sum of electronic and zero-point Energies -937.168183 Eh
Sum of electronic and thermal Energies -937.151388 Eh
Sum of electronic and thermal Enthalpies -937.150444 Eh
Sum of electronic and thermal Free Energies -937.216870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1569 3.5694 -1.7066 3.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9629 -113.5383 -117.1731 7.0487 -11.8160 0.3811

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