GENERAL INFO

Title: /anion_H 24(26)_anion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275261
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

Full point group
Full point group C1 NOp 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: -653.743855131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0441 6.8371 -1.2289 8.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6706 -111.6184 -108.8892 -11.4556 -6.1622 -10.1079

JOB |

Energies

Energy Value Units
SCF Done: -653.743855131 Eh
Zero-point correction 0.247318 Eh
Thermal correction to Energy 0.261777 Eh
Thermal correction to Enthalpy 0.262721 Eh
Thermal correction to Gibbs Free Energy 0.207585 Eh
Sum of electronic and zero-point Energies -653.496537 Eh
Sum of electronic and thermal Energies -653.482078 Eh
Sum of electronic and thermal Enthalpies -653.481134 Eh
Sum of electronic and thermal Free Energies -653.536270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0441 6.8371 -1.2289 8.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6706 -111.6184 -108.8891 -11.4556 -6.1622 -10.1079

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