GENERAL INFO

Title: simeconazole_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431878
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: -1174.71539579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0232 -1.7588 3.8345 4.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4688 -141.2362 -114.6563 -3.1786 -1.5097 -4.8658

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Energies

Energy Value Units
SCF Done: -1174.71539579 Eh
Zero-point correction 0.321824 Eh
Thermal correction to Energy 0.342989 Eh
Thermal correction to Enthalpy 0.343934 Eh
Thermal correction to Gibbs Free Energy 0.271144 Eh
Sum of electronic and zero-point Energies -1174.393572 Eh
Sum of electronic and thermal Energies -1174.372406 Eh
Sum of electronic and thermal Enthalpies -1174.371462 Eh
Sum of electronic and thermal Free Energies -1174.444252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0232 -1.7588 3.8345 4.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4688 -141.2362 -114.6563 -3.1786 -1.5097 -4.8658

JOB |

Energies

Energy Value Units
SCF Done: -1174.71539579 Eh

Energy Value Units
HF -1174.7153958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0232 -1.7588 3.8345 4.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4688 -141.2362 -114.6563 -3.1786 -1.5097 -4.8658

JOB |

Energies

Energy Value Units
SCF Done: -1174.71539579 Eh

Energy Value Units
HF -1174.7153958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0232 -1.7588 3.8345 4.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4688 -141.2362 -114.6563 -3.1786 -1.5097 -4.8658

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1174.77946235 Eh

Energy Value Units
HF -1174.7794624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0139 -1.6788 3.7395 4.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7108 -140.1216 -114.6112 -2.9734 -1.3977 -4.7360

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