GENERAL INFO

Title: Triflumezopyrim_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353017
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

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Energies

Energy Value Units
SCF Done: -1439.42971091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1811 6.9411 3.6921 14.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1372 -159.4481 -164.4450 35.7363 -0.8425 -8.5369

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Energies

Energy Value Units
SCF Done: -1439.42971091 Eh
Zero-point correction 0.302811 Eh
Thermal correction to Energy 0.325565 Eh
Thermal correction to Enthalpy 0.326509 Eh
Thermal correction to Gibbs Free Energy 0.247201 Eh
Sum of electronic and zero-point Energies -1439.126900 Eh
Sum of electronic and thermal Energies -1439.104146 Eh
Sum of electronic and thermal Enthalpies -1439.103201 Eh
Sum of electronic and thermal Free Energies -1439.182510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1811 6.9411 3.6921 14.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1372 -159.4481 -164.4450 35.7363 -0.8425 -8.5369

JOB |

Energies

Energy Value Units
SCF Done: -1439.42971091 Eh

Energy Value Units
HF -1439.4297109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1811 6.9411 3.6921 14.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1372 -159.4481 -164.4450 35.7363 -0.8425 -8.5369

JOB |

Energies

Energy Value Units
SCF Done: -1439.42971091 Eh

Energy Value Units
HF -1439.4297109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1811 6.9411 3.6921 14.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1372 -159.4481 -164.4450 35.7363 -0.8425 -8.5369

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1439.52817689 Eh

Energy Value Units
HF -1439.5281769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0226 6.8557 3.5654 14.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0582 -158.8732 -163.8208 35.0983 -0.6112 -8.1407

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