GENERAL INFO

Title: /anion_H 32_anion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275257
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C13H15O2
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: -1 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: -653.729826221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2363 2.2919 -2.6117 4.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2413 -93.1330 -102.0427 3.8445 -12.4152 3.5768

JOB |

Energies

Energy Value Units
SCF Done: -653.729826221 Eh
Zero-point correction 0.246869 Eh
Thermal correction to Energy 0.261218 Eh
Thermal correction to Enthalpy 0.262162 Eh
Thermal correction to Gibbs Free Energy 0.207350 Eh
Sum of electronic and zero-point Energies -653.482958 Eh
Sum of electronic and thermal Energies -653.468609 Eh
Sum of electronic and thermal Enthalpies -653.467664 Eh
Sum of electronic and thermal Free Energies -653.522476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2363 2.2919 -2.6117 4.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2412 -93.1330 -102.0427 3.8445 -12.4151 3.5768

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