GENERAL INFO

Title: /neutral_H 19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275306
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: -654.271945393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5321 0.6293 -2.6282 2.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0590 -105.5725 -85.7903 5.0597 1.8857 0.9688

JOB |

Energies

Energy Value Units
SCF Done: -654.271945393 Eh
Zero-point correction 0.261793 Eh
Thermal correction to Energy 0.276584 Eh
Thermal correction to Enthalpy 0.277528 Eh
Thermal correction to Gibbs Free Energy 0.220682 Eh
Sum of electronic and zero-point Energies -654.010152 Eh
Sum of electronic and thermal Energies -653.995361 Eh
Sum of electronic and thermal Enthalpies -653.994417 Eh
Sum of electronic and thermal Free Energies -654.051263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5321 0.6294 -2.6282 2.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0590 -105.5725 -85.7903 5.0597 1.8857 0.9688

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