GENERAL INFO

Title: etaconazole_RR_CONF50_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432410
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

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Energies

Energy Value Units
SCF Done: -1777.94493040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2085 1.9954 -2.1464 3.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1383 -136.8449 -131.6884 9.1405 -4.6254 -6.4548

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Energies

Energy Value Units
SCF Done: -1777.94493040 Eh
Zero-point correction 0.278135 Eh
Thermal correction to Energy 0.297050 Eh
Thermal correction to Enthalpy 0.297994 Eh
Thermal correction to Gibbs Free Energy 0.228930 Eh
Sum of electronic and zero-point Energies -1777.666795 Eh
Sum of electronic and thermal Energies -1777.647881 Eh
Sum of electronic and thermal Enthalpies -1777.646937 Eh
Sum of electronic and thermal Free Energies -1777.716000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2085 1.9954 -2.1464 3.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1383 -136.8449 -131.6884 9.1405 -4.6254 -6.4548

JOB |

Energies

Energy Value Units
SCF Done: -1777.94493040 Eh

Energy Value Units
HF -1777.9449304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2085 1.9954 -2.1464 3.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1383 -136.8449 -131.6884 9.1405 -4.6254 -6.4548

JOB |

Energies

Energy Value Units
SCF Done: -1777.94493040 Eh

Energy Value Units
HF -1777.9449304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2085 1.9954 -2.1464 3.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1383 -136.8449 -131.6884 9.1405 -4.6254 -6.4548

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1778.01355448 Eh

Energy Value Units
HF -1778.0135545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1740 1.9386 -2.0911 3.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8862 -136.3859 -131.5370 8.9545 -4.4442 -6.2361

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