GENERAL INFO

Title: /anion_H 30_anion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275258
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: -653.718672436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2103 0.3445 0.6016 0.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5199 -115.8023 -106.2181 12.6822 1.7891 -3.6382

JOB |

Energies

Energy Value Units
SCF Done: -653.718672436 Eh
Zero-point correction 0.245829 Eh
Thermal correction to Energy 0.260361 Eh
Thermal correction to Enthalpy 0.261305 Eh
Thermal correction to Gibbs Free Energy 0.206000 Eh
Sum of electronic and zero-point Energies -653.472844 Eh
Sum of electronic and thermal Energies -653.458311 Eh
Sum of electronic and thermal Enthalpies -653.457367 Eh
Sum of electronic and thermal Free Energies -653.512672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2103 0.3445 0.6016 0.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5199 -115.8023 -106.2181 12.6822 1.7891 -3.6382

Report data Creative Commons License
This HTML file Creative Commons License