GENERAL INFO

Title: /neutral_H 26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275299
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: -654.276701716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4513 -1.4104 2.0243 2.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6179 -99.4137 -92.7967 8.4387 6.0174 -9.0340

JOB |

Energies

Energy Value Units
SCF Done: -654.276701716 Eh
Zero-point correction 0.262340 Eh
Thermal correction to Energy 0.276542 Eh
Thermal correction to Enthalpy 0.277486 Eh
Thermal correction to Gibbs Free Energy 0.222890 Eh
Sum of electronic and zero-point Energies -654.014361 Eh
Sum of electronic and thermal Energies -654.000160 Eh
Sum of electronic and thermal Enthalpies -653.999216 Eh
Sum of electronic and thermal Free Energies -654.053812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4513 -1.4105 2.0243 2.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6179 -99.4137 -92.7967 8.4388 6.0174 -9.0340

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