GENERAL INFO

Title: simeconazole_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431877
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: -1174.71352842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0945 -0.5516 -2.7970 2.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1190 -128.8302 -123.0356 -1.4019 2.3791 4.6042

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Energies

Energy Value Units
SCF Done: -1174.71352842 Eh
Zero-point correction 0.321482 Eh
Thermal correction to Energy 0.342811 Eh
Thermal correction to Enthalpy 0.343755 Eh
Thermal correction to Gibbs Free Energy 0.270296 Eh
Sum of electronic and zero-point Energies -1174.392047 Eh
Sum of electronic and thermal Energies -1174.370718 Eh
Sum of electronic and thermal Enthalpies -1174.369774 Eh
Sum of electronic and thermal Free Energies -1174.443232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0945 -0.5516 -2.7970 2.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1190 -128.8302 -123.0356 -1.4019 2.3791 4.6042

JOB |

Energies

Energy Value Units
SCF Done: -1174.71352842 Eh

Energy Value Units
HF -1174.7135284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0945 -0.5516 -2.7970 2.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1190 -128.8302 -123.0356 -1.4019 2.3791 4.6042

JOB |

Energies

Energy Value Units
SCF Done: -1174.71352842 Eh

Energy Value Units
HF -1174.7135284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0945 -0.5516 -2.7970 2.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1190 -128.8302 -123.0356 -1.4019 2.3791 4.6042

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1174.77745482 Eh

Energy Value Units
HF -1174.7774548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0093 -0.5735 -2.7157 2.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7384 -128.4042 -122.7448 -1.2348 2.3743 4.5340

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