GENERAL INFO

Title: simeconazole_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431874
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
2.0234 -1.7590 -3.8352 4.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4667 -141.2296 -114.6588 3.1805 -1.5119 4.8615

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Energies

Energy Value Units
SCF Done: -1174.71539579 Eh
Zero-point correction 0.321821 Eh
Thermal correction to Energy 0.342988 Eh
Thermal correction to Enthalpy 0.343932 Eh
Thermal correction to Gibbs Free Energy 0.271143 Eh
Sum of electronic and zero-point Energies -1174.393574 Eh
Sum of electronic and thermal Energies -1174.372408 Eh
Sum of electronic and thermal Enthalpies -1174.371464 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
2.0234 -1.7590 -3.8352 4.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4666 -141.2296 -114.6588 3.1805 -1.5119 4.8615

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
2.0234 -1.7590 -3.8352 4.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4666 -141.2296 -114.6588 3.1805 -1.5119 4.8615

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
2.0234 -1.7590 -3.8352 4.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4667 -141.2296 -114.6588 3.1805 -1.5119 4.8615

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1174.77946226 Eh

Energy Value Units
HF -1174.7794623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0141 -1.6790 -3.7401 4.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7085 -140.1154 -114.6136 2.9751 -1.3998 4.7318

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