GENERAL INFO

Title: simeconazole_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431876
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: -1174.71539578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0231 -1.7592 -3.8347 4.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4704 -141.2308 -114.6574 3.1794 -1.5124 4.8654

JOB |

Energies

Energy Value Units
SCF Done: -1174.71539578 Eh
Zero-point correction 0.321824 Eh
Thermal correction to Energy 0.342989 Eh
Thermal correction to Enthalpy 0.343933 Eh
Thermal correction to Gibbs Free Energy 0.271146 Eh
Sum of electronic and zero-point Energies -1174.393572 Eh
Sum of electronic and thermal Energies -1174.372407 Eh
Sum of electronic and thermal Enthalpies -1174.371462 Eh
Sum of electronic and thermal Free Energies -1174.444250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0231 -1.7592 -3.8347 4.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4704 -141.2308 -114.6573 3.1794 -1.5124 4.8654

JOB |

Energies

Energy Value Units
SCF Done: -1174.71539578 Eh

Energy Value Units
HF -1174.7153958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0231 -1.7592 -3.8347 4.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4704 -141.2308 -114.6573 3.1794 -1.5124 4.8654

JOB |

Energies

Energy Value Units
SCF Done: -1174.71539578 Eh

Energy Value Units
HF -1174.7153958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0231 -1.7592 -3.8347 4.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4704 -141.2308 -114.6573 3.1794 -1.5124 4.8654

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1174.77946207 Eh

Energy Value Units
HF -1174.7794621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0138 -1.6792 -3.7397 4.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7123 -140.1165 -114.6123 2.9741 -1.4003 4.7356

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