GENERAL INFO

Title: ipconazole_RRS_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432187
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: -1400.39283155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2881 -2.8493 -0.5562 4.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7745 -166.6972 -143.7960 -7.5242 -2.5397 -1.2767

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Energies

Energy Value Units
SCF Done: -1400.39283155 Eh
Zero-point correction 0.397748 Eh
Thermal correction to Energy 0.419488 Eh
Thermal correction to Enthalpy 0.420432 Eh
Thermal correction to Gibbs Free Energy 0.345011 Eh
Sum of electronic and zero-point Energies -1399.995083 Eh
Sum of electronic and thermal Energies -1399.973344 Eh
Sum of electronic and thermal Enthalpies -1399.972399 Eh
Sum of electronic and thermal Free Energies -1400.047821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2880 -2.8493 -0.5562 4.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7745 -166.6972 -143.7960 -7.5242 -2.5397 -1.2767

JOB |

Energies

Energy Value Units
SCF Done: -1400.39283155 Eh

Energy Value Units
HF -1400.3928316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2880 -2.8493 -0.5562 4.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7745 -166.6972 -143.7960 -7.5242 -2.5397 -1.2767

JOB |

Energies

Energy Value Units
SCF Done: -1400.39283155 Eh

Energy Value Units
HF -1400.3928316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2880 -2.8493 -0.5562 4.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7745 -166.6972 -143.7960 -7.5242 -2.5397 -1.2767

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1400.45740742 Eh

Energy Value Units
HF -1400.4574074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3465 -2.8179 -0.4991 4.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6709 -166.2662 -143.5352 -7.5606 -2.4073 -1.2751

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