GENERAL INFO

Title: Triflumezopyrim_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353011
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H13F3N4O2
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: -1439.42871542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0388 8.0391 2.1664 16.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2486 -173.5202 -168.0837 18.9367 -0.3391 -0.5841

JOB |

Energies

Energy Value Units
SCF Done: -1439.42871542 Eh
Zero-point correction 0.303224 Eh
Thermal correction to Energy 0.325922 Eh
Thermal correction to Enthalpy 0.326866 Eh
Thermal correction to Gibbs Free Energy 0.247418 Eh
Sum of electronic and zero-point Energies -1439.125491 Eh
Sum of electronic and thermal Energies -1439.102793 Eh
Sum of electronic and thermal Enthalpies -1439.101849 Eh
Sum of electronic and thermal Free Energies -1439.181297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0388 8.0391 2.1664 16.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2486 -173.5202 -168.0837 18.9367 -0.3391 -0.5841

JOB |

Energies

Energy Value Units
SCF Done: -1439.42871542 Eh

Energy Value Units
HF -1439.4287154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0388 8.0391 2.1664 16.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2486 -173.5202 -168.0837 18.9367 -0.3391 -0.5841

JOB |

Energies

Energy Value Units
SCF Done: -1439.42871542 Eh

Energy Value Units
HF -1439.4287154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0388 8.0391 2.1664 16.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2486 -173.5202 -168.0837 18.9367 -0.3391 -0.5841

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1439.52672285 Eh

Energy Value Units
HF -1439.5267229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8917 7.8607 2.1109 16.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5986 -172.8203 -167.2747 18.9738 -0.1766 -0.4838

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