GENERAL INFO

Title: ipconazole_RRR_CONF38_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432206
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: -1400.40457869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7056 -1.0344 3.1182 3.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1990 -149.1501 -141.9250 5.3482 -1.4459 -4.4002

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Energies

Energy Value Units
SCF Done: -1400.40457869 Eh
Zero-point correction 0.397885 Eh
Thermal correction to Energy 0.419436 Eh
Thermal correction to Enthalpy 0.420380 Eh
Thermal correction to Gibbs Free Energy 0.345213 Eh
Sum of electronic and zero-point Energies -1400.006694 Eh
Sum of electronic and thermal Energies -1399.985143 Eh
Sum of electronic and thermal Enthalpies -1399.984199 Eh
Sum of electronic and thermal Free Energies -1400.059366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7056 -1.0344 3.1182 3.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1990 -149.1501 -141.9250 5.3482 -1.4460 -4.4002

JOB |

Energies

Energy Value Units
SCF Done: -1400.40457869 Eh

Energy Value Units
HF -1400.4045787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7056 -1.0344 3.1182 3.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1990 -149.1501 -141.9250 5.3482 -1.4459 -4.4002

JOB |

Energies

Energy Value Units
SCF Done: -1400.40457869 Eh

Energy Value Units
HF -1400.4045787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7056 -1.0344 3.1182 3.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1990 -149.1501 -141.9250 5.3482 -1.4459 -4.4002

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.46933174 Eh

Energy Value Units
HF -1400.4693317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7318 -1.0517 3.0186 3.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8904 -148.7980 -141.7017 5.2854 -1.3972 -4.2938

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