GENERAL INFO

Title: /Marcus_Theory/EnT BP_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494973
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 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: -576.030193821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -4.0420 -0.0001 4.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6860 -82.5340 -81.3848 -0.0000 2.7810 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -576.030193821 Eh
Zero-point correction 0.193289 Eh
Thermal correction to Energy 0.203992 Eh
Thermal correction to Enthalpy 0.204936 Eh
Thermal correction to Gibbs Free Energy 0.155406 Eh
Sum of electronic and zero-point Energies -575.836905 Eh
Sum of electronic and thermal Energies -575.826202 Eh
Sum of electronic and thermal Enthalpies -575.825258 Eh
Sum of electronic and thermal Free Energies -575.874788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -4.0420 -0.0001 4.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6859 -82.5340 -81.3848 -0.0000 2.7810 -0.0013

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