GENERAL INFO

Title: etaconazole_RR_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432411
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: -1777.94411326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7273 3.0589 1.0074 3.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6019 -129.8185 -139.7436 -11.4621 -3.7447 1.3025

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Energies

Energy Value Units
SCF Done: -1777.94411326 Eh
Zero-point correction 0.278085 Eh
Thermal correction to Energy 0.297077 Eh
Thermal correction to Enthalpy 0.298021 Eh
Thermal correction to Gibbs Free Energy 0.228459 Eh
Sum of electronic and zero-point Energies -1777.666028 Eh
Sum of electronic and thermal Energies -1777.647036 Eh
Sum of electronic and thermal Enthalpies -1777.646092 Eh
Sum of electronic and thermal Free Energies -1777.715655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7273 3.0589 1.0074 3.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6018 -129.8185 -139.7436 -11.4621 -3.7447 1.3025

JOB |

Energies

Energy Value Units
SCF Done: -1777.94411326 Eh

Energy Value Units
HF -1777.9441133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7273 3.0589 1.0074 3.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6019 -129.8185 -139.7436 -11.4621 -3.7447 1.3025

JOB |

Energies

Energy Value Units
SCF Done: -1777.94411326 Eh

Energy Value Units
HF -1777.9441133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7273 3.0589 1.0074 3.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6019 -129.8185 -139.7436 -11.4621 -3.7447 1.3025

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1778.01274826 Eh

Energy Value Units
HF -1778.0127483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7002 2.9745 0.9777 3.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4020 -129.7162 -139.2170 -11.1544 -3.6489 1.2207

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