GENERAL INFO

Title: Triflumuron_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344219
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: -1672.99202505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5872 -1.9854 -1.6169 8.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2936 -146.4018 -147.8106 -14.8250 1.3224 2.9927

JOB |

Energies

Energy Value Units
SCF Done: -1672.99202505 Eh
Zero-point correction 0.233138 Eh
Thermal correction to Energy 0.252928 Eh
Thermal correction to Enthalpy 0.253872 Eh
Thermal correction to Gibbs Free Energy 0.180770 Eh
Sum of electronic and zero-point Energies -1672.758887 Eh
Sum of electronic and thermal Energies -1672.739097 Eh
Sum of electronic and thermal Enthalpies -1672.738153 Eh
Sum of electronic and thermal Free Energies -1672.811255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5872 -1.9854 -1.6169 8.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2936 -146.4018 -147.8106 -14.8250 1.3224 2.9927

JOB |

Energies

Energy Value Units
SCF Done: -1672.99202505 Eh

Energy Value Units
HF -1672.992025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5872 -1.9854 -1.6169 8.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2936 -146.4018 -147.8106 -14.8250 1.3224 2.9927

JOB |

Energies

Energy Value Units
SCF Done: -1672.99202505 Eh

Energy Value Units
HF -1672.992025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5872 -1.9854 -1.6169 8.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2936 -146.4018 -147.8106 -14.8250 1.3224 2.9927

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1673.08099856 Eh

Energy Value Units
HF -1673.0809986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4137 -1.9463 -1.6377 8.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0467 -145.9204 -147.0098 -14.5828 1.4214 3.0389

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