GENERAL INFO

Title: Triflumezopyrim_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353014
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: -1439.42962160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2085 7.1365 3.6378 14.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7810 -160.6415 -164.2871 -34.1863 1.9551 -8.8693

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Energies

Energy Value Units
SCF Done: -1439.42962160 Eh
Zero-point correction 0.302679 Eh
Thermal correction to Energy 0.325497 Eh
Thermal correction to Enthalpy 0.326441 Eh
Thermal correction to Gibbs Free Energy 0.246612 Eh
Sum of electronic and zero-point Energies -1439.126942 Eh
Sum of electronic and thermal Energies -1439.104125 Eh
Sum of electronic and thermal Enthalpies -1439.103180 Eh
Sum of electronic and thermal Free Energies -1439.183010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2085 7.1365 3.6378 14.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7810 -160.6415 -164.2871 -34.1863 1.9551 -8.8693

JOB |

Energies

Energy Value Units
SCF Done: -1439.42962160 Eh

Energy Value Units
HF -1439.4296216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2085 7.1365 3.6378 14.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7810 -160.6415 -164.2871 -34.1863 1.9551 -8.8693

JOB |

Energies

Energy Value Units
SCF Done: -1439.42962160 Eh

Energy Value Units
HF -1439.4296216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2085 7.1365 3.6378 14.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7810 -160.6415 -164.2871 -34.1863 1.9551 -8.8693

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1439.52809766 Eh

Energy Value Units
HF -1439.5280977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0454 7.0432 3.5140 14.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6833 -160.0312 -163.6900 -33.5839 1.7092 -8.4748

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