GENERAL INFO

Title: ipconazole_RSR_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432183
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

JOB |

Energies

Energy Value Units
SCF Done: -1400.37781904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1709 -2.4087 -1.8866 3.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2504 -155.5401 -139.9498 -1.9183 1.7763 6.7498

JOB |

Energies

Energy Value Units
SCF Done: -1400.37781904 Eh
Zero-point correction 0.398875 Eh
Thermal correction to Energy 0.420154 Eh
Thermal correction to Enthalpy 0.421098 Eh
Thermal correction to Gibbs Free Energy 0.347203 Eh
Sum of electronic and zero-point Energies -1399.978944 Eh
Sum of electronic and thermal Energies -1399.957665 Eh
Sum of electronic and thermal Enthalpies -1399.956721 Eh
Sum of electronic and thermal Free Energies -1400.030616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1709 -2.4087 -1.8866 3.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2504 -155.5401 -139.9498 -1.9183 1.7763 6.7498

JOB |

Energies

Energy Value Units
SCF Done: -1400.37781904 Eh

Energy Value Units
HF -1400.377819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1709 -2.4087 -1.8866 3.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2504 -155.5401 -139.9498 -1.9183 1.7763 6.7498

JOB |

Energies

Energy Value Units
SCF Done: -1400.37781904 Eh

Energy Value Units
HF -1400.377819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1709 -2.4087 -1.8866 3.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2504 -155.5401 -139.9498 -1.9183 1.7763 6.7498

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.44347687 Eh

Energy Value Units
HF -1400.4434769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1380 -2.3753 -1.8108 3.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7772 -154.9847 -139.8015 -1.7387 1.6504 6.5176

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