GENERAL INFO

Title: /anion_H 9(29)_anion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275274
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: -653.746063916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6034 -2.7043 -1.9433 4.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1615 -104.9629 -95.9686 -2.5431 -1.2231 -0.5086

JOB |

Energies

Energy Value Units
SCF Done: -653.746063916 Eh
Zero-point correction 0.245648 Eh
Thermal correction to Energy 0.260550 Eh
Thermal correction to Enthalpy 0.261494 Eh
Thermal correction to Gibbs Free Energy 0.205576 Eh
Sum of electronic and zero-point Energies -653.500416 Eh
Sum of electronic and thermal Energies -653.485514 Eh
Sum of electronic and thermal Enthalpies -653.484569 Eh
Sum of electronic and thermal Free Energies -653.540488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6034 -2.7043 -1.9433 4.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1615 -104.9629 -95.9686 -2.5431 -1.2231 -0.5086

Report data Creative Commons License
This HTML file Creative Commons License