GENERAL INFO

Title: fluometuron_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245516
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H11F3N2O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - 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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -872.271933824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5308 -3.7989 -2.2669 6.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3447 -87.3827 -97.3441 23.8313 3.5211 -2.2179

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Energies

Energy Value Units
SCF Done: -872.271933824 Eh
Zero-point correction 0.203667 Eh
Thermal correction to Energy 0.218367 Eh
Thermal correction to Enthalpy 0.219311 Eh
Thermal correction to Gibbs Free Energy 0.160171 Eh
Sum of electronic and zero-point Energies -872.068267 Eh
Sum of electronic and thermal Energies -872.053567 Eh
Sum of electronic and thermal Enthalpies -872.052623 Eh
Sum of electronic and thermal Free Energies -872.111763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5308 -3.7989 -2.2669 6.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3447 -87.3827 -97.3441 23.8313 3.5211 -2.2179

JOB |

Energies

Energy Value Units
SCF Done: -872.271933824 Eh

Energy Value Units
HF -872.2719338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5308 -3.7989 -2.2669 6.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3447 -87.3827 -97.3441 23.8313 3.5211 -2.2179

JOB |

Energies

Energy Value Units
SCF Done: -872.271933824 Eh

Energy Value Units
HF -872.2719338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5308 -3.7989 -2.2669 6.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3447 -87.3827 -97.3441 23.8313 3.5211 -2.2179

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -872.329811284 Eh

Energy Value Units
HF -872.3298113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4398 -3.8150 -2.2255 6.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9587 -87.3054 -96.7530 23.3045 3.5589 -2.1818

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