GENERAL INFO

Title: etaconazole_RR_CONF58_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432409
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H15Cl2N3O2
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: -1777.94434694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8924 2.6515 1.6983 3.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7732 -131.4698 -137.5152 -9.3893 -5.6218 4.3047

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Energies

Energy Value Units
SCF Done: -1777.94434694 Eh
Zero-point correction 0.277895 Eh
Thermal correction to Energy 0.296909 Eh
Thermal correction to Enthalpy 0.297853 Eh
Thermal correction to Gibbs Free Energy 0.227992 Eh
Sum of electronic and zero-point Energies -1777.666452 Eh
Sum of electronic and thermal Energies -1777.647438 Eh
Sum of electronic and thermal Enthalpies -1777.646494 Eh
Sum of electronic and thermal Free Energies -1777.716355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8924 2.6515 1.6983 3.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7732 -131.4698 -137.5152 -9.3893 -5.6218 4.3047

JOB |

Energies

Energy Value Units
SCF Done: -1777.94434694 Eh

Energy Value Units
HF -1777.9443469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8924 2.6515 1.6983 3.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7732 -131.4698 -137.5152 -9.3893 -5.6218 4.3047

JOB |

Energies

Energy Value Units
SCF Done: -1777.94434694 Eh

Energy Value Units
HF -1777.9443469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8924 2.6515 1.6983 3.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7732 -131.4698 -137.5152 -9.3893 -5.6218 4.3047

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1778.01292706 Eh

Energy Value Units
HF -1778.0129271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8582 2.5776 1.6614 3.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5253 -131.2871 -137.0696 -9.1340 -5.4870 4.1773

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