GENERAL INFO

Title: /Marcus_Theory/EnT Z
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494974
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C14H12
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: -540.137886355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.1564 0.0000 0.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6954 -73.9492 -82.9582 -0.0018 5.8372 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -540.137886355 Eh
Zero-point correction 0.217254 Eh
Thermal correction to Energy 0.228159 Eh
Thermal correction to Enthalpy 0.229103 Eh
Thermal correction to Gibbs Free Energy 0.178938 Eh
Sum of electronic and zero-point Energies -539.920633 Eh
Sum of electronic and thermal Energies -539.909727 Eh
Sum of electronic and thermal Enthalpies -539.908783 Eh
Sum of electronic and thermal Free Energies -539.958948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.1564 0.0000 0.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6954 -73.9492 -82.9582 -0.0018 5.8372 0.0003

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