GENERAL INFO

Title: triticonazole_E_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431729
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

JOB |

Energies

Energy Value Units
SCF Done: -1359.84615594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8679 1.1605 2.8109 7.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0236 -144.4286 -137.1834 -6.4935 -4.2689 1.1448

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Energies

Energy Value Units
SCF Done: -1359.84615594 Eh
Zero-point correction 0.344914 Eh
Thermal correction to Energy 0.364762 Eh
Thermal correction to Enthalpy 0.365706 Eh
Thermal correction to Gibbs Free Energy 0.296345 Eh
Sum of electronic and zero-point Energies -1359.501242 Eh
Sum of electronic and thermal Energies -1359.481394 Eh
Sum of electronic and thermal Enthalpies -1359.480450 Eh
Sum of electronic and thermal Free Energies -1359.549811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8679 1.1605 2.8109 7.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0236 -144.4286 -137.1834 -6.4935 -4.2689 1.1448

JOB |

Energies

Energy Value Units
SCF Done: -1359.84615594 Eh

Energy Value Units
HF -1359.8461559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8679 1.1605 2.8109 7.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0236 -144.4286 -137.1834 -6.4935 -4.2689 1.1448

JOB |

Energies

Energy Value Units
SCF Done: -1359.84615594 Eh

Energy Value Units
HF -1359.8461559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8679 1.1605 2.8109 7.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0236 -144.4286 -137.1834 -6.4935 -4.2689 1.1448

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1359.90977204 Eh

Energy Value Units
HF -1359.909772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8156 1.1109 2.7326 7.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1102 -143.9587 -136.9622 -6.3645 -4.0500 1.1138

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