GENERAL INFO

Title: Triflumezopyrim_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353012
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: -1439.42855502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1713 7.3729 3.6588 15.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6590 -162.6941 -163.5571 37.3954 -2.0959 -8.5658

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Energies

Energy Value Units
SCF Done: -1439.42855502 Eh
Zero-point correction 0.302829 Eh
Thermal correction to Energy 0.325640 Eh
Thermal correction to Enthalpy 0.326584 Eh
Thermal correction to Gibbs Free Energy 0.246278 Eh
Sum of electronic and zero-point Energies -1439.125726 Eh
Sum of electronic and thermal Energies -1439.102915 Eh
Sum of electronic and thermal Enthalpies -1439.101971 Eh
Sum of electronic and thermal Free Energies -1439.182277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1713 7.3729 3.6588 15.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6590 -162.6941 -163.5571 37.3954 -2.0959 -8.5658

JOB |

Energies

Energy Value Units
SCF Done: -1439.42855502 Eh

Energy Value Units
HF -1439.428555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1713 7.3729 3.6588 15.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6590 -162.6941 -163.5571 37.3954 -2.0959 -8.5658

JOB |

Energies

Energy Value Units
SCF Done: -1439.42855502 Eh

Energy Value Units
HF -1439.428555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1713 7.3729 3.6588 15.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6590 -162.6941 -163.5571 37.3954 -2.0959 -8.5658

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1439.52659802 Eh

Energy Value Units
HF -1439.526598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0301 7.2946 3.5389 15.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6329 -162.0571 -162.9498 36.8576 -1.8182 -8.1908

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