GENERAL INFO

Title: dsty-acca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308023
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: -775.782440795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8995 -0.6001 -0.6292 2.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9710 -107.5285 -78.4742 0.4896 -5.1742 11.8713

JOB |

Energies

Energy Value Units
SCF Done: -775.782440795 Eh
Zero-point correction 0.213723 Eh
Thermal correction to Energy 0.228120 Eh
Thermal correction to Enthalpy 0.229064 Eh
Thermal correction to Gibbs Free Energy 0.169505 Eh
Sum of electronic and zero-point Energies -775.568718 Eh
Sum of electronic and thermal Energies -775.554320 Eh
Sum of electronic and thermal Enthalpies -775.553376 Eh
Sum of electronic and thermal Free Energies -775.612936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8995 -0.6001 -0.6292 2.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9710 -107.5285 -78.4742 0.4896 -5.1742 11.8713

Report data Creative Commons License
This HTML file Creative Commons License