GENERAL INFO

Title: triadimefon_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465128
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: -1318.74619514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7604 4.3053 0.4748 8.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1375 -99.3836 -106.9569 -5.5015 -4.2851 -8.1281

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Energies

Energy Value Units
SCF Done: -1318.74619514 Eh
Zero-point correction 0.298444 Eh
Thermal correction to Energy 0.316370 Eh
Thermal correction to Enthalpy 0.317314 Eh
Thermal correction to Gibbs Free Energy 0.251939 Eh
Sum of electronic and zero-point Energies -1318.447751 Eh
Sum of electronic and thermal Energies -1318.429826 Eh
Sum of electronic and thermal Enthalpies -1318.428881 Eh
Sum of electronic and thermal Free Energies -1318.494256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7604 4.3053 0.4748 8.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1375 -99.3836 -106.9569 -5.5015 -4.2851 -8.1281

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Energies

Energy Value Units
SCF Done: -1318.74619514 Eh

Energy Value Units
HF -1318.7461951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7604 4.3053 0.4748 8.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1375 -99.3836 -106.9569 -5.5015 -4.2851 -8.1281

JOB |

Energies

Energy Value Units
SCF Done: -1318.74619514 Eh

Energy Value Units
HF -1318.7461951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7604 4.3053 0.4748 8.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1375 -99.3836 -106.9569 -5.5015 -4.2851 -8.1281

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1318.81175317 Eh

Energy Value Units
HF -1318.8117532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8303 4.3433 0.4111 8.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7738 -98.7786 -106.6524 -5.5744 -4.2715 -8.0461

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