GENERAL INFO

Title: flumioxazin_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365387
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H15FN2O4
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: -1243.65210701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0434 -1.8593 -1.5020 6.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7083 -146.7966 -158.9432 19.5901 -1.0997 -8.3932

JOB |

Energies

Energy Value Units
SCF Done: -1243.65210701 Eh
Zero-point correction 0.308225 Eh
Thermal correction to Energy 0.330298 Eh
Thermal correction to Enthalpy 0.331243 Eh
Thermal correction to Gibbs Free Energy 0.255063 Eh
Sum of electronic and zero-point Energies -1243.343882 Eh
Sum of electronic and thermal Energies -1243.321809 Eh
Sum of electronic and thermal Enthalpies -1243.320864 Eh
Sum of electronic and thermal Free Energies -1243.397044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0434 -1.8593 -1.5019 6.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7083 -146.7966 -158.9431 19.5901 -1.0997 -8.3932

JOB |

Energies

Energy Value Units
SCF Done: -1243.65210701 Eh

Energy Value Units
HF -1243.652107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0434 -1.8593 -1.5020 6.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7084 -146.7966 -158.9432 19.5901 -1.0997 -8.3932

JOB |

Energies

Energy Value Units
SCF Done: -1243.65210701 Eh

Energy Value Units
HF -1243.652107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0434 -1.8593 -1.5019 6.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7083 -146.7966 -158.9432 19.5901 -1.0997 -8.3932

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1243.73592272 Eh

Energy Value Units
HF -1243.7359227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0244 -1.7195 -1.4377 6.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2118 -146.0904 -158.4921 19.5926 -0.8264 -8.2861

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