GENERAL INFO

Title: Triflumuron_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344217
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: -1672.99169835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7036 -3.0347 -0.5804 9.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5883 -141.9223 -151.5011 4.2314 4.3446 3.8593

JOB |

Energies

Energy Value Units
SCF Done: -1672.99169835 Eh
Zero-point correction 0.233319 Eh
Thermal correction to Energy 0.253954 Eh
Thermal correction to Enthalpy 0.254899 Eh
Thermal correction to Gibbs Free Energy 0.179409 Eh
Sum of electronic and zero-point Energies -1672.758379 Eh
Sum of electronic and thermal Energies -1672.737744 Eh
Sum of electronic and thermal Enthalpies -1672.736800 Eh
Sum of electronic and thermal Free Energies -1672.812290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7036 -3.0347 -0.5804 9.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5883 -141.9223 -151.5011 4.2314 4.3446 3.8593

JOB |

Energies

Energy Value Units
SCF Done: -1672.99169835 Eh

Energy Value Units
HF -1672.9916983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7036 -3.0347 -0.5804 9.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5883 -141.9223 -151.5011 4.2314 4.3446 3.8593

JOB |

Energies

Energy Value Units
SCF Done: -1672.99169835 Eh

Energy Value Units
HF -1672.9916983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7036 -3.0347 -0.5804 9.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5883 -141.9223 -151.5011 4.2314 4.3446 3.8593

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1673.08074498 Eh

Energy Value Units
HF -1673.080745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5424 -3.0204 -0.5558 9.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2407 -141.4540 -150.6117 4.0493 4.0918 3.9364

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