GENERAL INFO

Title: triadimefon_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466162
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C14H17ClN3O2
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: 1 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: -1318.75098494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7951 -8.7679 -0.7345 17.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5678 -68.3934 -120.6979 -27.4537 -9.4700 15.3939

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Energies

Energy Value Units
SCF Done: -1318.75098494 Eh
Zero-point correction 0.298481 Eh
Thermal correction to Energy 0.317098 Eh
Thermal correction to Enthalpy 0.318042 Eh
Thermal correction to Gibbs Free Energy 0.250965 Eh
Sum of electronic and zero-point Energies -1318.452504 Eh
Sum of electronic and thermal Energies -1318.433887 Eh
Sum of electronic and thermal Enthalpies -1318.432943 Eh
Sum of electronic and thermal Free Energies -1318.500019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7951 -8.7679 -0.7345 17.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5678 -68.3934 -120.6979 -27.4537 -9.4700 15.3939

JOB |

Energies

Energy Value Units
SCF Done: -1318.75098494 Eh

Energy Value Units
HF -1318.7509849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7951 -8.7679 -0.7345 17.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5678 -68.3934 -120.6979 -27.4537 -9.4700 15.3939

JOB |

Energies

Energy Value Units
SCF Done: -1318.75098494 Eh

Energy Value Units
HF -1318.7509849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7951 -8.7679 -0.7345 17.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5678 -68.3934 -120.6979 -27.4537 -9.4700 15.3939

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1318.81623234 Eh

Energy Value Units
HF -1318.8162323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7607 -8.7663 -0.6368 17.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6962 -68.2366 -120.1763 -27.2832 -9.3977 15.1090

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