GENERAL INFO

Title: triadimenol_RS_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431780
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H18ClN3O2
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

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Energies

Energy Value Units
SCF Done: -1319.53823827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7407 -1.8446 -1.0797 2.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9011 -139.2741 -124.0426 2.0560 2.2806 11.6994

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Energies

Energy Value Units
SCF Done: -1319.53823827 Eh
Zero-point correction 0.308089 Eh
Thermal correction to Energy 0.327165 Eh
Thermal correction to Enthalpy 0.328109 Eh
Thermal correction to Gibbs Free Energy 0.259763 Eh
Sum of electronic and zero-point Energies -1319.230149 Eh
Sum of electronic and thermal Energies -1319.211073 Eh
Sum of electronic and thermal Enthalpies -1319.210129 Eh
Sum of electronic and thermal Free Energies -1319.278475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7408 -1.8447 -1.0797 2.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9012 -139.2741 -124.0426 2.0560 2.2806 11.6994

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Energies

Energy Value Units
SCF Done: -1319.53823827 Eh

Energy Value Units
HF -1319.5382383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7407 -1.8446 -1.0797 2.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9011 -139.2741 -124.0426 2.0560 2.2806 11.6994

JOB |

Energies

Energy Value Units
SCF Done: -1319.53823827 Eh

Energy Value Units
HF -1319.5382383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7407 -1.8446 -1.0797 2.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9011 -139.2741 -124.0426 2.0560 2.2806 11.6994

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1319.60067258 Eh

Energy Value Units
HF -1319.6006726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8168 -1.9041 -1.1054 2.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1071 -138.6372 -123.7341 1.8334 2.2992 11.3826

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