GENERAL INFO

Title: ipconazole_RSS_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432167
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: -1400.37573499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9004 -1.6562 1.7054 3.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2517 -151.2107 -148.7168 0.2476 -8.1665 -5.6568

JOB |

Energies

Energy Value Units
SCF Done: -1400.37573499 Eh
Zero-point correction 0.398769 Eh
Thermal correction to Energy 0.420220 Eh
Thermal correction to Enthalpy 0.421164 Eh
Thermal correction to Gibbs Free Energy 0.346538 Eh
Sum of electronic and zero-point Energies -1399.976966 Eh
Sum of electronic and thermal Energies -1399.955515 Eh
Sum of electronic and thermal Enthalpies -1399.954571 Eh
Sum of electronic and thermal Free Energies -1400.029197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9004 -1.6562 1.7054 3.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2517 -151.2107 -148.7168 0.2476 -8.1665 -5.6568

JOB |

Energies

Energy Value Units
SCF Done: -1400.37573499 Eh

Energy Value Units
HF -1400.375735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9004 -1.6562 1.7054 3.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2517 -151.2107 -148.7168 0.2476 -8.1665 -5.6568

JOB |

Energies

Energy Value Units
SCF Done: -1400.37573499 Eh

Energy Value Units
HF -1400.375735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9004 -1.6562 1.7054 3.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2517 -151.2107 -148.7168 0.2476 -8.1665 -5.6568

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.44189664 Eh

Energy Value Units
HF -1400.4418966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9037 -1.6267 1.6243 3.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9324 -150.9300 -148.1530 0.2226 -7.9741 -5.4078

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