GENERAL INFO

Title: dsty-bcbc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/307997
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C11H12F2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -775.777735286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1358 -1.7757 -0.5109 2.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2776 -75.5346 -89.9166 -0.8543 4.1139 -11.7168

JOB |

Energies

Energy Value Units
SCF Done: -775.777735286 Eh
Zero-point correction 0.214130 Eh
Thermal correction to Energy 0.228350 Eh
Thermal correction to Enthalpy 0.229294 Eh
Thermal correction to Gibbs Free Energy 0.170882 Eh
Sum of electronic and zero-point Energies -775.563605 Eh
Sum of electronic and thermal Energies -775.549386 Eh
Sum of electronic and thermal Enthalpies -775.548441 Eh
Sum of electronic and thermal Free Energies -775.606854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1358 -1.7757 -0.5109 2.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2776 -75.5346 -89.9166 -0.8543 4.1139 -11.7168

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