GENERAL INFO

Title: Triflumezopyrim_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353009
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: -1439.42852314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1919 7.5897 3.5813 15.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5284 -164.1497 -163.3145 -35.9345 3.3576 -8.8125

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Energies

Energy Value Units
SCF Done: -1439.42852314 Eh
Zero-point correction 0.302869 Eh
Thermal correction to Energy 0.324770 Eh
Thermal correction to Enthalpy 0.325714 Eh
Thermal correction to Gibbs Free Energy 0.248784 Eh
Sum of electronic and zero-point Energies -1439.125654 Eh
Sum of electronic and thermal Energies -1439.103753 Eh
Sum of electronic and thermal Enthalpies -1439.102809 Eh
Sum of electronic and thermal Free Energies -1439.179739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1919 7.5897 3.5813 15.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5284 -164.1497 -163.3145 -35.9345 3.3576 -8.8125

JOB |

Energies

Energy Value Units
SCF Done: -1439.42852314 Eh

Energy Value Units
HF -1439.4285231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1919 7.5897 3.5813 15.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5284 -164.1497 -163.3145 -35.9345 3.3576 -8.8125

JOB |

Energies

Energy Value Units
SCF Done: -1439.42852314 Eh

Energy Value Units
HF -1439.4285231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1919 7.5897 3.5813 15.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5284 -164.1497 -163.3145 -35.9345 3.3576 -8.8125

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1439.52658452 Eh

Energy Value Units
HF -1439.5265845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0511 7.5033 3.4614 15.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5528 -163.4771 -162.7246 -35.4208 3.0549 -8.4427

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