GENERAL INFO

Title: ipconazole_RRR_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432212
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: -1400.37549020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5541 -0.7008 1.8650 2.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6402 -148.5399 -142.9371 3.7811 -2.3633 -3.7687

JOB |

Energies

Energy Value Units
SCF Done: -1400.37549020 Eh
Zero-point correction 0.398719 Eh
Thermal correction to Energy 0.420200 Eh
Thermal correction to Enthalpy 0.421144 Eh
Thermal correction to Gibbs Free Energy 0.345747 Eh
Sum of electronic and zero-point Energies -1399.976771 Eh
Sum of electronic and thermal Energies -1399.955290 Eh
Sum of electronic and thermal Enthalpies -1399.954346 Eh
Sum of electronic and thermal Free Energies -1400.029744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5542 -0.7008 1.8650 2.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6401 -148.5399 -142.9371 3.7811 -2.3633 -3.7687

JOB |

Energies

Energy Value Units
SCF Done: -1400.37549020 Eh

Energy Value Units
HF -1400.3754902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5541 -0.7008 1.8649 2.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6402 -148.5399 -142.9371 3.7811 -2.3633 -3.7687

JOB |

Energies

Energy Value Units
SCF Done: -1400.37549020 Eh

Energy Value Units
HF -1400.3754902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5541 -0.7008 1.8649 2.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6402 -148.5399 -142.9371 3.7811 -2.3633 -3.7687

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.44161610 Eh

Energy Value Units
HF -1400.4416161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5674 -0.7107 1.7861 2.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9990 -148.1499 -142.7171 3.7181 -2.2874 -3.6189

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