GENERAL INFO

Title: etaconazole_RS_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432389
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1777.93853648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7957 2.7374 2.1428 4.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8954 -131.2363 -136.9912 8.0989 5.2177 5.2494

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Energies

Energy Value Units
SCF Done: -1777.93853648 Eh
Zero-point correction 0.278238 Eh
Thermal correction to Energy 0.297098 Eh
Thermal correction to Enthalpy 0.298042 Eh
Thermal correction to Gibbs Free Energy 0.229422 Eh
Sum of electronic and zero-point Energies -1777.660298 Eh
Sum of electronic and thermal Energies -1777.641439 Eh
Sum of electronic and thermal Enthalpies -1777.640495 Eh
Sum of electronic and thermal Free Energies -1777.709115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7957 2.7374 2.1428 4.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8954 -131.2363 -136.9912 8.0989 5.2177 5.2494

JOB |

Energies

Energy Value Units
SCF Done: -1777.93853648 Eh

Energy Value Units
HF -1777.9385365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7957 2.7374 2.1428 4.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8954 -131.2363 -136.9912 8.0989 5.2177 5.2494

JOB |

Energies

Energy Value Units
SCF Done: -1777.93853648 Eh

Energy Value Units
HF -1777.9385365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7957 2.7374 2.1428 4.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8954 -131.2363 -136.9912 8.0989 5.2177 5.2494

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1778.00670075 Eh

Energy Value Units
HF -1778.0067007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7243 2.6546 2.0872 4.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7026 -131.0618 -136.5738 7.8814 5.1283 5.0945

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