GENERAL INFO

Title: /Marcus_Theory/EnT BP_T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494972
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C13H10O
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: -575.919411289 Eh

Spin

S^2

S**2 before annihilation = 2.0427

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -1.7022 0.0003 1.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1607 -76.4377 -84.3770 -0.0046 2.0686 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -575.919411289 Eh
Zero-point correction 0.190227 Eh
Thermal correction to Energy 0.201251 Eh
Thermal correction to Enthalpy 0.202195 Eh
Thermal correction to Gibbs Free Energy 0.151174 Eh
Sum of electronic and zero-point Energies -575.729184 Eh
Sum of electronic and thermal Energies -575.718160 Eh
Sum of electronic and thermal Enthalpies -575.717216 Eh
Sum of electronic and thermal Free Energies -575.768237 Eh

Spin

S^2

S**2 before annihilation = 2.0427

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -1.7022 0.0003 1.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1607 -76.4377 -84.3770 -0.0046 2.0686 0.0061

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