GENERAL INFO

Title: Triflumezopyrim_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353016
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1439.42989076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0716 7.7494 2.0840 15.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5468 -172.1958 -168.1867 17.0415 0.4976 -1.0066

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Energies

Energy Value Units
SCF Done: -1439.42989076 Eh
Zero-point correction 0.303409 Eh
Thermal correction to Energy 0.325995 Eh
Thermal correction to Enthalpy 0.326940 Eh
Thermal correction to Gibbs Free Energy 0.248538 Eh
Sum of electronic and zero-point Energies -1439.126482 Eh
Sum of electronic and thermal Energies -1439.103895 Eh
Sum of electronic and thermal Enthalpies -1439.102951 Eh
Sum of electronic and thermal Free Energies -1439.181353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0716 7.7494 2.0840 15.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5468 -172.1958 -168.1867 17.0415 0.4976 -1.0066

JOB |

Energies

Energy Value Units
SCF Done: -1439.42989076 Eh

Energy Value Units
HF -1439.4298908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0716 7.7494 2.0840 15.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5468 -172.1958 -168.1867 17.0415 0.4976 -1.0066

JOB |

Energies

Energy Value Units
SCF Done: -1439.42989076 Eh

Energy Value Units
HF -1439.4298908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0716 7.7494 2.0840 15.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5468 -172.1958 -168.1867 17.0415 0.4976 -1.0066

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1439.52832870 Eh

Energy Value Units
HF -1439.5283287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9114 7.5548 2.0273 15.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0290 -171.5049 -167.3583 17.0347 0.6276 -0.9194

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