GENERAL INFO

Title: ipconazole_RRR_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432202
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1400.39621321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6278 -0.6713 -3.7605 3.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5035 -150.7073 -140.9047 -5.2624 -1.1837 2.8332

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Energies

Energy Value Units
SCF Done: -1400.39621321 Eh
Zero-point correction 0.397865 Eh
Thermal correction to Energy 0.419429 Eh
Thermal correction to Enthalpy 0.420373 Eh
Thermal correction to Gibbs Free Energy 0.345552 Eh
Sum of electronic and zero-point Energies -1399.998348 Eh
Sum of electronic and thermal Energies -1399.976784 Eh
Sum of electronic and thermal Enthalpies -1399.975840 Eh
Sum of electronic and thermal Free Energies -1400.050661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6278 -0.6713 -3.7605 3.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5035 -150.7073 -140.9047 -5.2624 -1.1837 2.8332

JOB |

Energies

Energy Value Units
SCF Done: -1400.39621321 Eh

Energy Value Units
HF -1400.3962132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6278 -0.6713 -3.7605 3.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5035 -150.7073 -140.9047 -5.2624 -1.1837 2.8332

JOB |

Energies

Energy Value Units
SCF Done: -1400.39621321 Eh

Energy Value Units
HF -1400.3962132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6278 -0.6713 -3.7605 3.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5035 -150.7073 -140.9047 -5.2624 -1.1837 2.8332

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1400.46064707 Eh

Energy Value Units
HF -1400.4606471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6489 -0.7080 -3.6586 3.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3386 -150.3264 -140.6899 -5.2090 -1.1474 2.7902

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