GENERAL INFO

Title: diflufenican_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358392
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H11F5N2O2
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: -1490.30189898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3704 -0.2283 -2.3750 2.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7110 -152.1600 -146.4081 14.8710 -28.2284 -8.1058

JOB |

Energies

Energy Value Units
SCF Done: -1490.30189898 Eh
Zero-point correction 0.267670 Eh
Thermal correction to Energy 0.290397 Eh
Thermal correction to Enthalpy 0.291341 Eh
Thermal correction to Gibbs Free Energy 0.213230 Eh
Sum of electronic and zero-point Energies -1490.034229 Eh
Sum of electronic and thermal Energies -1490.011502 Eh
Sum of electronic and thermal Enthalpies -1490.010558 Eh
Sum of electronic and thermal Free Energies -1490.088669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3704 -0.2283 -2.3750 2.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7110 -152.1600 -146.4081 14.8710 -28.2284 -8.1058

JOB |

Energies

Energy Value Units
SCF Done: -1490.30189898 Eh

Energy Value Units
HF -1490.301899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3704 -0.2283 -2.3750 2.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7110 -152.1600 -146.4081 14.8710 -28.2284 -8.1058

JOB |

Energies

Energy Value Units
SCF Done: -1490.30189898 Eh

Energy Value Units
HF -1490.301899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3704 -0.2283 -2.3750 2.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7110 -152.1600 -146.4081 14.8710 -28.2284 -8.1058

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1490.40234734 Eh

Energy Value Units
HF -1490.4023473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2577 -0.2983 -2.2903 2.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8699 -151.4126 -145.9260 14.5256 -27.3350 -7.8999

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