GENERAL INFO

Title: ipconazole_RSR_CONF35_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432174
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24ClN3O
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: -1400.40386960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6466 -0.4599 -2.4537 2.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3269 -145.5374 -146.0283 -4.1645 0.9964 6.1886

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Energies

Energy Value Units
SCF Done: -1400.40386960 Eh
Zero-point correction 0.397728 Eh
Thermal correction to Energy 0.419357 Eh
Thermal correction to Enthalpy 0.420301 Eh
Thermal correction to Gibbs Free Energy 0.345375 Eh
Sum of electronic and zero-point Energies -1400.006141 Eh
Sum of electronic and thermal Energies -1399.984513 Eh
Sum of electronic and thermal Enthalpies -1399.983569 Eh
Sum of electronic and thermal Free Energies -1400.058494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6466 -0.4599 -2.4537 2.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3269 -145.5374 -146.0283 -4.1645 0.9964 6.1886

JOB |

Energies

Energy Value Units
SCF Done: -1400.40386960 Eh

Energy Value Units
HF -1400.4038696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6466 -0.4599 -2.4537 2.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3269 -145.5374 -146.0283 -4.1645 0.9964 6.1886

JOB |

Energies

Energy Value Units
SCF Done: -1400.40386960 Eh

Energy Value Units
HF -1400.4038696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6466 -0.4599 -2.4537 2.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3269 -145.5374 -146.0283 -4.1645 0.9964 6.1886

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1400.46854085 Eh

Energy Value Units
HF -1400.4685409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6669 -0.4847 -2.3526 2.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0440 -145.3384 -145.6430 -4.0725 1.0719 6.0125

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