GENERAL INFO

Title: ipconazole_RSS_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432155
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: -1400.39836761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8939 -2.0561 -3.2324 5.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6398 -156.0008 -143.9271 -0.6169 -13.7118 -1.7556

JOB |

Energies

Energy Value Units
SCF Done: -1400.39836761 Eh
Zero-point correction 0.398115 Eh
Thermal correction to Energy 0.419435 Eh
Thermal correction to Enthalpy 0.420379 Eh
Thermal correction to Gibbs Free Energy 0.347032 Eh
Sum of electronic and zero-point Energies -1400.000252 Eh
Sum of electronic and thermal Energies -1399.978932 Eh
Sum of electronic and thermal Enthalpies -1399.977988 Eh
Sum of electronic and thermal Free Energies -1400.051336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8939 -2.0561 -3.2324 5.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6398 -156.0008 -143.9271 -0.6169 -13.7118 -1.7556

JOB |

Energies

Energy Value Units
SCF Done: -1400.39836761 Eh

Energy Value Units
HF -1400.3983676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8939 -2.0561 -3.2324 5.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6398 -156.0008 -143.9271 -0.6169 -13.7118 -1.7556

JOB |

Energies

Energy Value Units
SCF Done: -1400.39836761 Eh

Energy Value Units
HF -1400.3983676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8939 -2.0561 -3.2324 5.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6398 -156.0008 -143.9271 -0.6169 -13.7118 -1.7556

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.46279657 Eh

Energy Value Units
HF -1400.4627966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9307 -2.0092 -3.1361 5.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5123 -155.7128 -143.5475 -0.6600 -13.5074 -1.7606

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