GENERAL INFO

Title: ipconazole_RRS_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432191
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

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Energies

Energy Value Units
SCF Done: -1400.40240969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7288 -5.3903 0.0986 6.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4557 -166.4165 -141.3397 -11.4211 -0.2989 -7.3232

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Energies

Energy Value Units
SCF Done: -1400.40240969 Eh
Zero-point correction 0.397560 Eh
Thermal correction to Energy 0.419376 Eh
Thermal correction to Enthalpy 0.420321 Eh
Thermal correction to Gibbs Free Energy 0.345293 Eh
Sum of electronic and zero-point Energies -1400.004850 Eh
Sum of electronic and thermal Energies -1399.983033 Eh
Sum of electronic and thermal Enthalpies -1399.982089 Eh
Sum of electronic and thermal Free Energies -1400.057116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7288 -5.3903 0.0986 6.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4557 -166.4165 -141.3397 -11.4211 -0.2990 -7.3232

JOB |

Energies

Energy Value Units
SCF Done: -1400.40240969 Eh

Energy Value Units
HF -1400.4024097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7288 -5.3903 0.0986 6.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4557 -166.4165 -141.3397 -11.4211 -0.2989 -7.3232

JOB |

Energies

Energy Value Units
SCF Done: -1400.40240969 Eh

Energy Value Units
HF -1400.4024097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7288 -5.3903 0.0986 6.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4557 -166.4165 -141.3397 -11.4211 -0.2989 -7.3232

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1400.46700381 Eh

Energy Value Units
HF -1400.4670038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7561 -5.2687 0.1362 6.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4182 -165.9201 -141.1530 -11.2865 -0.2332 -7.1368

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