GENERAL INFO

Title: Triflumuron_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344220
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H10ClF3N2O3
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: -1672.99211537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2757 -1.7787 1.4573 8.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5911 -142.1758 -151.0202 -18.2144 7.1899 -6.5370

JOB |

Energies

Energy Value Units
SCF Done: -1672.99211537 Eh
Zero-point correction 0.233305 Eh
Thermal correction to Energy 0.253898 Eh
Thermal correction to Enthalpy 0.254843 Eh
Thermal correction to Gibbs Free Energy 0.179528 Eh
Sum of electronic and zero-point Energies -1672.758810 Eh
Sum of electronic and thermal Energies -1672.738217 Eh
Sum of electronic and thermal Enthalpies -1672.737273 Eh
Sum of electronic and thermal Free Energies -1672.812587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2757 -1.7787 1.4573 8.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5911 -142.1758 -151.0202 -18.2144 7.1899 -6.5370

JOB |

Energies

Energy Value Units
SCF Done: -1672.99211537 Eh

Energy Value Units
HF -1672.9921154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2757 -1.7787 1.4573 8.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5911 -142.1758 -151.0202 -18.2144 7.1899 -6.5370

JOB |

Energies

Energy Value Units
SCF Done: -1672.99211537 Eh

Energy Value Units
HF -1672.9921154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2757 -1.7787 1.4573 8.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5911 -142.1758 -151.0202 -18.2144 7.1899 -6.5370

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1673.08105765 Eh

Energy Value Units
HF -1673.0810576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1062 -1.7273 1.4468 8.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3387 -141.8039 -150.1241 -18.1159 7.2946 -6.4888

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