GENERAL INFO

Title: /TAD-BCB 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331006
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C6H8O2
Calculation type: Geometry optimization Minimum
Method(s): thf nosymm m062x
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -383.401643170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8483 -0.3158 -2.0874 2.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8732 -47.0831 -52.5616 -1.7508 6.4545 -3.7505

JOB |

Energies

Energy Value Units
SCF Done: -383.401643170 Eh
Zero-point correction 0.131329 Eh
Thermal correction to Energy 0.139195 Eh
Thermal correction to Enthalpy 0.140139 Eh
Thermal correction to Gibbs Free Energy 0.098594 Eh
Sum of electronic and zero-point Energies -383.270314 Eh
Sum of electronic and thermal Energies -383.262448 Eh
Sum of electronic and thermal Enthalpies -383.261504 Eh
Sum of electronic and thermal Free Energies -383.303050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8483 -0.3158 -2.0874 2.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8733 -47.0831 -52.5616 -1.7508 6.4545 -3.7505

Report data Creative Commons License
This HTML file Creative Commons License