GENERAL INFO

Title: fluometuron_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403143
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: -872.267746010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4978 7.7257 1.5311 10.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8976 -87.0791 -97.6896 -1.2625 -5.7411 -2.4670

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Energies

Energy Value Units
SCF Done: -872.267746011 Eh
Zero-point correction 0.204051 Eh
Thermal correction to Energy 0.219461 Eh
Thermal correction to Enthalpy 0.220405 Eh
Thermal correction to Gibbs Free Energy 0.159348 Eh
Sum of electronic and zero-point Energies -872.063695 Eh
Sum of electronic and thermal Energies -872.048285 Eh
Sum of electronic and thermal Enthalpies -872.047341 Eh
Sum of electronic and thermal Free Energies -872.108398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4978 7.7257 1.5311 10.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8976 -87.0791 -97.6896 -1.2625 -5.7411 -2.4670

JOB |

Energies

Energy Value Units
SCF Done: -872.267746011 Eh

Energy Value Units
HF -872.267746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4978 7.7257 1.5311 10.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8976 -87.0791 -97.6896 -1.2625 -5.7411 -2.4670

JOB |

Energies

Energy Value Units
SCF Done: -872.267746011 Eh

Energy Value Units
HF -872.267746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4978 7.7257 1.5311 10.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8976 -87.0791 -97.6896 -1.2625 -5.7411 -2.4670

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -872.325339075 Eh

Energy Value Units
HF -872.3253391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3913 7.5553 1.5464 10.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8629 -87.0036 -97.0991 -1.4287 -5.7316 -2.4686

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