GENERAL INFO

Title: /neutral_H 31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275294
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: -654.260631476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4576 2.2922 1.1164 2.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0160 -88.0436 -85.2618 -7.6415 -4.8826 -3.0549

JOB |

Energies

Energy Value Units
SCF Done: -654.260631476 Eh
Zero-point correction 0.261560 Eh
Thermal correction to Energy 0.275464 Eh
Thermal correction to Enthalpy 0.276408 Eh
Thermal correction to Gibbs Free Energy 0.222955 Eh
Sum of electronic and zero-point Energies -653.999071 Eh
Sum of electronic and thermal Energies -653.985168 Eh
Sum of electronic and thermal Enthalpies -653.984223 Eh
Sum of electronic and thermal Free Energies -654.037676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4576 2.2922 1.1164 2.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0160 -88.0436 -85.2618 -7.6415 -4.8826 -3.0549

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