GENERAL INFO

Title: triflumizole_E_CONF73_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431758
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H15ClF3N3O
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: -1580.20916312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6316 5.5403 2.4838 6.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0436 -142.9155 -145.9855 -5.6261 -11.8598 -11.0671

JOB |

Energies

Energy Value Units
SCF Done: -1580.20916312 Eh
Zero-point correction 0.285582 Eh
Thermal correction to Energy 0.307019 Eh
Thermal correction to Enthalpy 0.307963 Eh
Thermal correction to Gibbs Free Energy 0.232273 Eh
Sum of electronic and zero-point Energies -1579.923581 Eh
Sum of electronic and thermal Energies -1579.902144 Eh
Sum of electronic and thermal Enthalpies -1579.901200 Eh
Sum of electronic and thermal Free Energies -1579.976890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6316 5.5403 2.4838 6.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0436 -142.9155 -145.9855 -5.6261 -11.8598 -11.0671

JOB |

Energies

Energy Value Units
SCF Done: -1580.20916312 Eh

Energy Value Units
HF -1580.2091631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6316 5.5403 2.4838 6.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0436 -142.9155 -145.9855 -5.6261 -11.8598 -11.0671

JOB |

Energies

Energy Value Units
SCF Done: -1580.20916312 Eh

Energy Value Units
HF -1580.2091631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6316 5.5403 2.4838 6.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0436 -142.9155 -145.9855 -5.6261 -11.8598 -11.0671

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1580.28957234 Eh

Energy Value Units
HF -1580.2895723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4290 5.3561 2.4867 6.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6445 -142.4093 -145.1386 -5.9280 -11.8478 -10.6990

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