GENERAL INFO

Title: ipconazole_RRR_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432201
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: -1400.39621313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6282 -0.6701 3.7600 3.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5089 -150.7052 -140.9088 5.2705 -1.1857 -2.8480

JOB |

Energies

Energy Value Units
SCF Done: -1400.39621313 Eh
Zero-point correction 0.397864 Eh
Thermal correction to Energy 0.419427 Eh
Thermal correction to Enthalpy 0.420371 Eh
Thermal correction to Gibbs Free Energy 0.345561 Eh
Sum of electronic and zero-point Energies -1399.998349 Eh
Sum of electronic and thermal Energies -1399.976786 Eh
Sum of electronic and thermal Enthalpies -1399.975842 Eh
Sum of electronic and thermal Free Energies -1400.050652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6282 -0.6701 3.7600 3.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5089 -150.7052 -140.9088 5.2705 -1.1857 -2.8480

JOB |

Energies

Energy Value Units
SCF Done: -1400.39621313 Eh

Energy Value Units
HF -1400.3962131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6282 -0.6701 3.7600 3.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5089 -150.7052 -140.9088 5.2705 -1.1857 -2.8480

JOB |

Energies

Energy Value Units
SCF Done: -1400.39621313 Eh

Energy Value Units
HF -1400.3962131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6282 -0.6701 3.7600 3.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5089 -150.7052 -140.9088 5.2705 -1.1857 -2.8480

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.46064456 Eh

Energy Value Units
HF -1400.4606446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6494 -0.7068 3.6581 3.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3437 -150.3244 -140.6938 5.2170 -1.1491 -2.8045

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