GENERAL INFO

Title: simeconazole_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431875
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H20FN3OSi
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: -1174.71539575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0229 -1.7597 -3.8346 4.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4709 -141.2321 -114.6569 3.1800 -1.5096 4.8684

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Energies

Energy Value Units
SCF Done: -1174.71539575 Eh
Zero-point correction 0.321826 Eh
Thermal correction to Energy 0.342990 Eh
Thermal correction to Enthalpy 0.343934 Eh
Thermal correction to Gibbs Free Energy 0.271147 Eh
Sum of electronic and zero-point Energies -1174.393570 Eh
Sum of electronic and thermal Energies -1174.372405 Eh
Sum of electronic and thermal Enthalpies -1174.371461 Eh
Sum of electronic and thermal Free Energies -1174.444249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0229 -1.7597 -3.8346 4.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4709 -141.2321 -114.6569 3.1800 -1.5096 4.8684

JOB |

Energies

Energy Value Units
SCF Done: -1174.71539575 Eh

Energy Value Units
HF -1174.7153957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0229 -1.7597 -3.8346 4.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4709 -141.2321 -114.6569 3.1800 -1.5096 4.8684

JOB |

Energies

Energy Value Units
SCF Done: -1174.71539575 Eh

Energy Value Units
HF -1174.7153957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0229 -1.7597 -3.8346 4.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4709 -141.2321 -114.6569 3.1800 -1.5096 4.8684

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1174.77946160 Eh

Energy Value Units
HF -1174.7794616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0135 -1.6797 -3.7396 4.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7128 -140.1177 -114.6119 2.9748 -1.3977 4.7385

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