GENERAL INFO

Title: fluometuron_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403148
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: -872.271965206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5968 -3.8779 -2.3177 6.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5523 -87.2816 -97.3766 -23.5864 -3.3436 -2.1550

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Energies

Energy Value Units
SCF Done: -872.271965206 Eh
Zero-point correction 0.203743 Eh
Thermal correction to Energy 0.219345 Eh
Thermal correction to Enthalpy 0.220290 Eh
Thermal correction to Gibbs Free Energy 0.157391 Eh
Sum of electronic and zero-point Energies -872.068222 Eh
Sum of electronic and thermal Energies -872.052620 Eh
Sum of electronic and thermal Enthalpies -872.051676 Eh
Sum of electronic and thermal Free Energies -872.114574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5968 -3.8779 -2.3177 6.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5523 -87.2816 -97.3766 -23.5864 -3.3436 -2.1550

JOB |

Energies

Energy Value Units
SCF Done: -872.271965206 Eh

Energy Value Units
HF -872.2719652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5968 -3.8779 -2.3177 6.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5523 -87.2816 -97.3766 -23.5864 -3.3436 -2.1550

JOB |

Energies

Energy Value Units
SCF Done: -872.271965206 Eh

Energy Value Units
HF -872.2719652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5968 -3.8779 -2.3177 6.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5523 -87.2816 -97.3766 -23.5864 -3.3436 -2.1550

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -872.329823677 Eh

Energy Value Units
HF -872.3298237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5026 -3.8841 -2.2769 6.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1575 -87.2226 -96.7849 -23.0935 -3.3810 -2.1169

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