GENERAL INFO

Title: ipconazole_RSR_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432179
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: -1400.37848625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1547 -0.1271 2.2187 4.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8973 -149.6933 -142.5115 -4.6416 -4.6053 1.9651

JOB |

Energies

Energy Value Units
SCF Done: -1400.37848625 Eh
Zero-point correction 0.398854 Eh
Thermal correction to Energy 0.419885 Eh
Thermal correction to Enthalpy 0.420829 Eh
Thermal correction to Gibbs Free Energy 0.348806 Eh
Sum of electronic and zero-point Energies -1399.979632 Eh
Sum of electronic and thermal Energies -1399.958602 Eh
Sum of electronic and thermal Enthalpies -1399.957657 Eh
Sum of electronic and thermal Free Energies -1400.029681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1547 -0.1271 2.2187 4.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8973 -149.6933 -142.5115 -4.6416 -4.6053 1.9651

JOB |

Energies

Energy Value Units
SCF Done: -1400.37848625 Eh

Energy Value Units
HF -1400.3784862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1547 -0.1271 2.2187 4.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8973 -149.6933 -142.5115 -4.6416 -4.6053 1.9651

JOB |

Energies

Energy Value Units
SCF Done: -1400.37848625 Eh

Energy Value Units
HF -1400.3784862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1547 -0.1271 2.2187 4.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8973 -149.6933 -142.5115 -4.6416 -4.6053 1.9651

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.44447800 Eh

Energy Value Units
HF -1400.444478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0913 -0.1455 2.1491 4.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4740 -149.2341 -142.3437 -4.6191 -4.4151 1.9396

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