GENERAL INFO

Title: triticonazole_E_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431732
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: -1359.84615597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8679 1.1603 2.8110 7.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0237 -144.4293 -137.1832 -6.4950 -4.2700 1.1444

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Energies

Energy Value Units
SCF Done: -1359.84615597 Eh
Zero-point correction 0.344913 Eh
Thermal correction to Energy 0.364762 Eh
Thermal correction to Enthalpy 0.365706 Eh
Thermal correction to Gibbs Free Energy 0.296338 Eh
Sum of electronic and zero-point Energies -1359.501243 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 -1359.549818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8679 1.1603 2.8110 7.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0237 -144.4293 -137.1832 -6.4950 -4.2700 1.1444

JOB |

Energies

Energy Value Units
SCF Done: -1359.84615597 Eh

Energy Value Units
HF -1359.846156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8679 1.1603 2.8110 7.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0236 -144.4293 -137.1832 -6.4950 -4.2700 1.1444

JOB |

Energies

Energy Value Units
SCF Done: -1359.84615597 Eh

Energy Value Units
HF -1359.846156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8679 1.1603 2.8110 7.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0236 -144.4293 -137.1832 -6.4950 -4.2700 1.1444

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1359.90977302 Eh

Energy Value Units
HF -1359.909773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8156 1.1106 2.7327 7.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1102 -143.9594 -136.9620 -6.3659 -4.0511 1.1134

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