GENERAL INFO

Title: flumioxazin_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365390
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: -1243.65301148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9451 1.8727 0.3282 6.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5987 -150.2120 -156.3219 21.1140 -1.1067 5.9545

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Energies

Energy Value Units
SCF Done: -1243.65301148 Eh
Zero-point correction 0.308296 Eh
Thermal correction to Energy 0.330290 Eh
Thermal correction to Enthalpy 0.331234 Eh
Thermal correction to Gibbs Free Energy 0.255573 Eh
Sum of electronic and zero-point Energies -1243.344716 Eh
Sum of electronic and thermal Energies -1243.322722 Eh
Sum of electronic and thermal Enthalpies -1243.321778 Eh
Sum of electronic and thermal Free Energies -1243.397438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9451 1.8727 0.3282 6.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5987 -150.2120 -156.3219 21.1140 -1.1067 5.9545

JOB |

Energies

Energy Value Units
SCF Done: -1243.65301148 Eh

Energy Value Units
HF -1243.6530115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9451 1.8727 0.3282 6.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5987 -150.2120 -156.3219 21.1140 -1.1067 5.9545

JOB |

Energies

Energy Value Units
SCF Done: -1243.65301148 Eh

Energy Value Units
HF -1243.6530115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9451 1.8727 0.3282 6.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5987 -150.2120 -156.3219 21.1140 -1.1067 5.9545

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1243.73687955 Eh

Energy Value Units
HF -1243.7368795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9334 1.7270 0.2518 6.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1544 -149.4613 -155.8077 21.1373 -0.8217 6.1040

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