GENERAL INFO

Title: triadimefon_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465130
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: -1318.74669046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2031 4.3410 1.7524 7.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4878 -95.2707 -115.0318 1.5093 -7.4074 -15.3526

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Energies

Energy Value Units
SCF Done: -1318.74669046 Eh
Zero-point correction 0.297675 Eh
Thermal correction to Energy 0.316665 Eh
Thermal correction to Enthalpy 0.317609 Eh
Thermal correction to Gibbs Free Energy 0.249076 Eh
Sum of electronic and zero-point Energies -1318.449015 Eh
Sum of electronic and thermal Energies -1318.430026 Eh
Sum of electronic and thermal Enthalpies -1318.429081 Eh
Sum of electronic and thermal Free Energies -1318.497615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2031 4.3410 1.7524 7.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4878 -95.2707 -115.0318 1.5093 -7.4074 -15.3526

JOB |

Energies

Energy Value Units
SCF Done: -1318.74669046 Eh

Energy Value Units
HF -1318.7466905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2031 4.3410 1.7524 7.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4878 -95.2707 -115.0318 1.5093 -7.4074 -15.3526

JOB |

Energies

Energy Value Units
SCF Done: -1318.74669046 Eh

Energy Value Units
HF -1318.7466905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2031 4.3410 1.7524 7.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4878 -95.2707 -115.0318 1.5093 -7.4074 -15.3526

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1318.81189262 Eh

Energy Value Units
HF -1318.8118926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2500 4.3398 1.6739 7.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0734 -94.8212 -114.5644 1.4699 -7.3124 -14.8892

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