GENERAL INFO

Title: ipconazole_RRR_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432210
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: -1400.37487095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4664 -1.3058 -2.1315 3.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0924 -150.5879 -146.3829 0.8048 -5.9107 3.1340

JOB |

Energies

Energy Value Units
SCF Done: -1400.37487095 Eh
Zero-point correction 0.399152 Eh
Thermal correction to Energy 0.420395 Eh
Thermal correction to Enthalpy 0.421339 Eh
Thermal correction to Gibbs Free Energy 0.347434 Eh
Sum of electronic and zero-point Energies -1399.975719 Eh
Sum of electronic and thermal Energies -1399.954476 Eh
Sum of electronic and thermal Enthalpies -1399.953532 Eh
Sum of electronic and thermal Free Energies -1400.027437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4664 -1.3058 -2.1315 3.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0924 -150.5879 -146.3829 0.8048 -5.9107 3.1340

JOB |

Energies

Energy Value Units
SCF Done: -1400.37487095 Eh

Energy Value Units
HF -1400.374871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4664 -1.3058 -2.1315 3.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0924 -150.5879 -146.3829 0.8048 -5.9107 3.1340

JOB |

Energies

Energy Value Units
SCF Done: -1400.37487095 Eh

Energy Value Units
HF -1400.374871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4664 -1.3058 -2.1315 3.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0924 -150.5879 -146.3829 0.8048 -5.9107 3.1340

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.44090668 Eh

Energy Value Units
HF -1400.4409067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4863 -1.2717 -2.0728 3.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6436 -150.3463 -145.8803 0.7407 -5.5931 3.0269

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