GENERAL INFO

Title: dsty-cccc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/307967
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: -775.779047633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1954 0.5952 0.8418 1.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8769 -85.3928 -82.8950 3.9614 -8.5709 11.2410

JOB |

Energies

Energy Value Units
SCF Done: -775.779047633 Eh
Zero-point correction 0.213939 Eh
Thermal correction to Energy 0.228217 Eh
Thermal correction to Enthalpy 0.229161 Eh
Thermal correction to Gibbs Free Energy 0.170034 Eh
Sum of electronic and zero-point Energies -775.565109 Eh
Sum of electronic and thermal Energies -775.550831 Eh
Sum of electronic and thermal Enthalpies -775.549886 Eh
Sum of electronic and thermal Free Energies -775.609014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1954 0.5952 0.8418 1.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8769 -85.3928 -82.8950 3.9614 -8.5709 11.2410

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