GENERAL INFO

Title: /Marcus_Theory/EnT Z_T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494995
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 3

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: -540.070776517 Eh

Spin

S^2

S**2 before annihilation = 2.0898

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0012 0.0000 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4552 -79.0428 -78.7783 -0.0000 4.4992 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -540.070776517 Eh
Zero-point correction 0.212832 Eh
Thermal correction to Energy 0.224153 Eh
Thermal correction to Enthalpy 0.225097 Eh
Thermal correction to Gibbs Free Energy 0.172940 Eh
Sum of electronic and zero-point Energies -539.857945 Eh
Sum of electronic and thermal Energies -539.846624 Eh
Sum of electronic and thermal Enthalpies -539.845680 Eh
Sum of electronic and thermal Free Energies -539.897836 Eh

Spin

S^2

S**2 before annihilation = 2.0898

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0012 0.0000 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4552 -79.0428 -78.7783 -0.0000 4.4992 -0.0000

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