GENERAL INFO

Title: /anion_H 11_anion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275272
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C13H15O2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -653.725901972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0670 0.7060 0.0568 4.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1820 -102.6698 -114.6629 0.1177 5.0282 -0.2794

JOB |

Energies

Energy Value Units
SCF Done: -653.725901972 Eh
Zero-point correction 0.245441 Eh
Thermal correction to Energy 0.260397 Eh
Thermal correction to Enthalpy 0.261341 Eh
Thermal correction to Gibbs Free Energy 0.205072 Eh
Sum of electronic and zero-point Energies -653.480461 Eh
Sum of electronic and thermal Energies -653.465505 Eh
Sum of electronic and thermal Enthalpies -653.464561 Eh
Sum of electronic and thermal Free Energies -653.520830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0670 0.7060 0.0568 4.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1820 -102.6698 -114.6629 0.1177 5.0282 -0.2794

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