GENERAL INFO

Title: fluometuron_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403145
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -872.267549387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4950 -4.3810 -2.6608 6.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1829 -86.5576 -97.6917 -24.5757 -3.6837 -2.3817

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Energies

Energy Value Units
SCF Done: -872.267549387 Eh
Zero-point correction 0.203909 Eh
Thermal correction to Energy 0.219377 Eh
Thermal correction to Enthalpy 0.220322 Eh
Thermal correction to Gibbs Free Energy 0.158720 Eh
Sum of electronic and zero-point Energies -872.063640 Eh
Sum of electronic and thermal Energies -872.048172 Eh
Sum of electronic and thermal Enthalpies -872.047228 Eh
Sum of electronic and thermal Free Energies -872.108830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4950 -4.3810 -2.6608 6.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1829 -86.5576 -97.6917 -24.5757 -3.6837 -2.3817

JOB |

Energies

Energy Value Units
SCF Done: -872.267549387 Eh

Energy Value Units
HF -872.2675494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4950 -4.3810 -2.6608 6.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1829 -86.5576 -97.6917 -24.5757 -3.6837 -2.3817

JOB |

Energies

Energy Value Units
SCF Done: -872.267549387 Eh

Energy Value Units
HF -872.2675494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4950 -4.3810 -2.6608 6.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1829 -86.5576 -97.6917 -24.5757 -3.6837 -2.3817

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -872.325107044 Eh

Energy Value Units
HF -872.325107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3992 -4.3839 -2.6401 6.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7160 -86.4967 -97.1170 -24.1562 -3.7967 -2.3468

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