GENERAL INFO

Title: fluxapyroxad_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424123
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H12F5N3O
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: -1432.27936666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7481 0.6169 -0.6245 3.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1338 -168.3119 -157.6312 -24.0309 -9.1345 3.5571

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Energies

Energy Value Units
SCF Done: -1432.27936666 Eh
Zero-point correction 0.275288 Eh
Thermal correction to Energy 0.298386 Eh
Thermal correction to Enthalpy 0.299330 Eh
Thermal correction to Gibbs Free Energy 0.220136 Eh
Sum of electronic and zero-point Energies -1432.004079 Eh
Sum of electronic and thermal Energies -1431.980981 Eh
Sum of electronic and thermal Enthalpies -1431.980036 Eh
Sum of electronic and thermal Free Energies -1432.059231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7481 0.6168 -0.6245 3.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1338 -168.3119 -157.6312 -24.0309 -9.1345 3.5571

JOB |

Energies

Energy Value Units
SCF Done: -1432.27936666 Eh

Energy Value Units
HF -1432.2793667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7481 0.6169 -0.6245 3.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1338 -168.3119 -157.6312 -24.0309 -9.1345 3.5571

JOB |

Energies

Energy Value Units
SCF Done: -1432.27936666 Eh

Energy Value Units
HF -1432.2793667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7481 0.6169 -0.6245 3.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1338 -168.3119 -157.6312 -24.0309 -9.1345 3.5571

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1432.37288758 Eh

Energy Value Units
HF -1432.3728876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6359 0.3567 -0.5645 3.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1828 -167.2585 -156.7105 -23.0252 -9.0935 3.8172

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