GENERAL INFO

Title: ipconazole_RSR_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432169
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: -1400.39548863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5396 -0.3253 -2.8207 2.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3519 -145.7925 -146.4172 -4.9126 1.1234 6.6837

JOB |

Energies

Energy Value Units
SCF Done: -1400.39548863 Eh
Zero-point correction 0.397751 Eh
Thermal correction to Energy 0.419428 Eh
Thermal correction to Enthalpy 0.420372 Eh
Thermal correction to Gibbs Free Energy 0.345066 Eh
Sum of electronic and zero-point Energies -1399.997738 Eh
Sum of electronic and thermal Energies -1399.976060 Eh
Sum of electronic and thermal Enthalpies -1399.975116 Eh
Sum of electronic and thermal Free Energies -1400.050422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5396 -0.3253 -2.8207 2.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3519 -145.7925 -146.4172 -4.9126 1.1234 6.6837

JOB |

Energies

Energy Value Units
SCF Done: -1400.39548863 Eh

Energy Value Units
HF -1400.3954886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5396 -0.3253 -2.8207 2.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3519 -145.7925 -146.4172 -4.9126 1.1234 6.6837

JOB |

Energies

Energy Value Units
SCF Done: -1400.39548863 Eh

Energy Value Units
HF -1400.3954886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5396 -0.3253 -2.8207 2.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3519 -145.7925 -146.4172 -4.9126 1.1234 6.6837

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.45987495 Eh

Energy Value Units
HF -1400.459875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5574 -0.3546 -2.7170 2.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1865 -145.6053 -146.0233 -4.8298 1.2011 6.5218

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