GENERAL INFO

Title: dsty-bcbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/307998
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: -775.779094255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7619 1.9235 -1.4158 2.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6117 -78.6546 -92.7669 9.3708 2.6162 -7.3835

JOB |

Energies

Energy Value Units
SCF Done: -775.779094255 Eh
Zero-point correction 0.214081 Eh
Thermal correction to Energy 0.228366 Eh
Thermal correction to Enthalpy 0.229310 Eh
Thermal correction to Gibbs Free Energy 0.170500 Eh
Sum of electronic and zero-point Energies -775.565013 Eh
Sum of electronic and thermal Energies -775.550728 Eh
Sum of electronic and thermal Enthalpies -775.549784 Eh
Sum of electronic and thermal Free Energies -775.608594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7619 1.9235 -1.4158 2.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6117 -78.6546 -92.7669 9.3708 2.6162 -7.3835

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