GENERAL INFO

Title: ipconazole_RRR_CONF110_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432211
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: -1400.37487093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4666 -1.3062 -2.1313 3.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0916 -150.5924 -146.3829 0.8037 -5.9138 3.1376

JOB |

Energies

Energy Value Units
SCF Done: -1400.37487093 Eh
Zero-point correction 0.399150 Eh
Thermal correction to Energy 0.420392 Eh
Thermal correction to Enthalpy 0.421336 Eh
Thermal correction to Gibbs Free Energy 0.347438 Eh
Sum of electronic and zero-point Energies -1399.975720 Eh
Sum of electronic and thermal Energies -1399.954479 Eh
Sum of electronic and thermal Enthalpies -1399.953535 Eh
Sum of electronic and thermal Free Energies -1400.027432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4666 -1.3062 -2.1313 3.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0916 -150.5924 -146.3829 0.8037 -5.9138 3.1376

JOB |

Energies

Energy Value Units
SCF Done: -1400.37487093 Eh

Energy Value Units
HF -1400.3748709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4666 -1.3062 -2.1313 3.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0916 -150.5924 -146.3829 0.8037 -5.9138 3.1376

JOB |

Energies

Energy Value Units
SCF Done: -1400.37487093 Eh

Energy Value Units
HF -1400.3748709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4666 -1.3062 -2.1313 3.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0916 -150.5924 -146.3829 0.8037 -5.9138 3.1376

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.44090489 Eh

Energy Value Units
HF -1400.4409049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4864 -1.2721 -2.0726 3.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6427 -150.3507 -145.8804 0.7396 -5.5961 3.0305

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