GENERAL INFO

Title: triadimefon_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465131
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: -1318.74670252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2245 4.3610 1.7607 7.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5037 -95.4287 -114.8049 1.4494 -7.3696 -15.3663

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Energies

Energy Value Units
SCF Done: -1318.74670252 Eh
Zero-point correction 0.297888 Eh
Thermal correction to Energy 0.316805 Eh
Thermal correction to Enthalpy 0.317750 Eh
Thermal correction to Gibbs Free Energy 0.249557 Eh
Sum of electronic and zero-point Energies -1318.448814 Eh
Sum of electronic and thermal Energies -1318.429897 Eh
Sum of electronic and thermal Enthalpies -1318.428953 Eh
Sum of electronic and thermal Free Energies -1318.497145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2245 4.3610 1.7607 7.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5037 -95.4287 -114.8049 1.4494 -7.3696 -15.3663

JOB |

Energies

Energy Value Units
SCF Done: -1318.74670252 Eh

Energy Value Units
HF -1318.7467025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2245 4.3610 1.7607 7.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5037 -95.4287 -114.8049 1.4494 -7.3696 -15.3663

JOB |

Energies

Energy Value Units
SCF Done: -1318.74670252 Eh

Energy Value Units
HF -1318.7467025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2245 4.3610 1.7607 7.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5037 -95.4287 -114.8049 1.4494 -7.3696 -15.3663

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1318.81190232 Eh

Energy Value Units
HF -1318.8119023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2713 4.3599 1.6830 7.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0895 -94.9763 -114.3453 1.4098 -7.2752 -14.9045

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