GENERAL INFO

Title: triticonazole_E_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431728
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20ClN3O
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: -1359.84450818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4380 -4.5198 0.0371 7.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3145 -144.7284 -137.2561 -2.9234 6.4790 -5.8827

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Energies

Energy Value Units
SCF Done: -1359.84450818 Eh
Zero-point correction 0.345119 Eh
Thermal correction to Energy 0.365097 Eh
Thermal correction to Enthalpy 0.366041 Eh
Thermal correction to Gibbs Free Energy 0.295671 Eh
Sum of electronic and zero-point Energies -1359.499389 Eh
Sum of electronic and thermal Energies -1359.479411 Eh
Sum of electronic and thermal Enthalpies -1359.478467 Eh
Sum of electronic and thermal Free Energies -1359.548837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4380 -4.5198 0.0371 7.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3145 -144.7284 -137.2561 -2.9234 6.4790 -5.8827

JOB |

Energies

Energy Value Units
SCF Done: -1359.84450818 Eh

Energy Value Units
HF -1359.8445082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4380 -4.5198 0.0371 7.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3145 -144.7284 -137.2561 -2.9234 6.4790 -5.8828

JOB |

Energies

Energy Value Units
SCF Done: -1359.84450818 Eh

Energy Value Units
HF -1359.8445082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4380 -4.5198 0.0371 7.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3145 -144.7284 -137.2561 -2.9234 6.4790 -5.8828

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1359.90809479 Eh

Energy Value Units
HF -1359.9080948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4027 -4.4085 -0.0152 7.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5042 -144.4785 -136.9225 -2.8507 6.4907 -5.7725

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