GENERAL INFO

Title: /neutral_H 15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275310
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: -654.270320680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4473 -0.5225 1.6545 2.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6115 -104.8477 -87.8575 -7.5223 -3.1152 -7.0856

JOB |

Energies

Energy Value Units
SCF Done: -654.270320680 Eh
Zero-point correction 0.262015 Eh
Thermal correction to Energy 0.276107 Eh
Thermal correction to Enthalpy 0.277051 Eh
Thermal correction to Gibbs Free Energy 0.222954 Eh
Sum of electronic and zero-point Energies -654.008305 Eh
Sum of electronic and thermal Energies -653.994214 Eh
Sum of electronic and thermal Enthalpies -653.993270 Eh
Sum of electronic and thermal Free Energies -654.047366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4473 -0.5225 1.6545 2.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6115 -104.8477 -87.8575 -7.5223 -3.1152 -7.0856

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