GENERAL INFO

Title: fluometuron_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403146
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: -872.271880770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4509 7.4028 0.5263 10.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7536 -88.0059 -97.2803 -0.9808 -2.2758 -1.0617

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Energies

Energy Value Units
SCF Done: -872.271880770 Eh
Zero-point correction 0.203923 Eh
Thermal correction to Energy 0.219430 Eh
Thermal correction to Enthalpy 0.220374 Eh
Thermal correction to Gibbs Free Energy 0.158654 Eh
Sum of electronic and zero-point Energies -872.067958 Eh
Sum of electronic and thermal Energies -872.052451 Eh
Sum of electronic and thermal Enthalpies -872.051507 Eh
Sum of electronic and thermal Free Energies -872.113227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4509 7.4028 0.5263 10.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7536 -88.0059 -97.2803 -0.9808 -2.2758 -1.0617

JOB |

Energies

Energy Value Units
SCF Done: -872.271880770 Eh

Energy Value Units
HF -872.2718808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4509 7.4028 0.5263 10.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7536 -88.0059 -97.2803 -0.9808 -2.2758 -1.0617

JOB |

Energies

Energy Value Units
SCF Done: -872.271880770 Eh

Energy Value Units
HF -872.2718808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4509 7.4028 0.5263 10.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7536 -88.0059 -97.2803 -0.9808 -2.2758 -1.0617

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -872.329807799 Eh

Energy Value Units
HF -872.3298078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3388 7.2093 0.5353 10.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7467 -87.9469 -96.6635 -1.1543 -2.2929 -1.0659

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