GENERAL INFO

Title: triticonazole_Z_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466181
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H21ClN3O
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: -1360.29644366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8121 11.3900 1.7087 15.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3467 -78.2685 -125.9111 6.8243 0.4791 10.2819

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Energies

Energy Value Units
SCF Done: -1360.29644366 Eh
Zero-point correction 0.359134 Eh
Thermal correction to Energy 0.379027 Eh
Thermal correction to Enthalpy 0.379971 Eh
Thermal correction to Gibbs Free Energy 0.310340 Eh
Sum of electronic and zero-point Energies -1359.937310 Eh
Sum of electronic and thermal Energies -1359.917417 Eh
Sum of electronic and thermal Enthalpies -1359.916473 Eh
Sum of electronic and thermal Free Energies -1359.986103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8121 11.3900 1.7087 15.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3467 -78.2685 -125.9111 6.8243 0.4791 10.2819

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Energies

Energy Value Units
SCF Done: -1360.29644366 Eh

Energy Value Units
HF -1360.2964437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8121 11.3900 1.7087 15.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3467 -78.2685 -125.9111 6.8243 0.4791 10.2819

JOB |

Energies

Energy Value Units
SCF Done: -1360.29644366 Eh

Energy Value Units
HF -1360.2964437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8121 11.3900 1.7087 15.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3467 -78.2685 -125.9111 6.8243 0.4791 10.2819

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1360.36157845 Eh

Energy Value Units
HF -1360.3615785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8479 11.3992 1.6994 15.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1457 -78.1142 -125.6776 7.0486 0.5154 10.0360

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