GENERAL INFO

Title: dsty-aaba
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308044
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: -775.783197522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7271 -0.5971 0.6444 1.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3966 -87.7941 -84.2244 9.4409 -6.5378 13.0704

JOB |

Energies

Energy Value Units
SCF Done: -775.783197522 Eh
Zero-point correction 0.213551 Eh
Thermal correction to Energy 0.228069 Eh
Thermal correction to Enthalpy 0.229013 Eh
Thermal correction to Gibbs Free Energy 0.168256 Eh
Sum of electronic and zero-point Energies -775.569646 Eh
Sum of electronic and thermal Energies -775.555129 Eh
Sum of electronic and thermal Enthalpies -775.554185 Eh
Sum of electronic and thermal Free Energies -775.614942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7271 -0.5971 0.6444 1.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3966 -87.7941 -84.2244 9.4409 -6.5378 13.0704

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