GENERAL INFO

Title: /neutral_H 29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275296
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C13H16O2
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: 0 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: -654.279780891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5878 1.6242 -3.9067 5.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0127 -83.7378 -94.5682 -3.8805 -3.1402 -2.6642

JOB |

Energies

Energy Value Units
SCF Done: -654.279780891 Eh
Zero-point correction 0.260972 Eh
Thermal correction to Energy 0.275672 Eh
Thermal correction to Enthalpy 0.276616 Eh
Thermal correction to Gibbs Free Energy 0.221064 Eh
Sum of electronic and zero-point Energies -654.018809 Eh
Sum of electronic and thermal Energies -654.004109 Eh
Sum of electronic and thermal Enthalpies -654.003165 Eh
Sum of electronic and thermal Free Energies -654.058717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5878 1.6242 -3.9067 5.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0127 -83.7378 -94.5682 -3.8805 -3.1402 -2.6642

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