GENERAL INFO

Title: ipconazole_RRS_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432194
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: -1400.37335325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4712 -1.8725 2.0157 4.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6859 -150.9095 -149.8423 0.3349 3.2898 -1.7072

JOB |

Energies

Energy Value Units
SCF Done: -1400.37335325 Eh
Zero-point correction 0.398650 Eh
Thermal correction to Energy 0.420176 Eh
Thermal correction to Enthalpy 0.421120 Eh
Thermal correction to Gibbs Free Energy 0.347622 Eh
Sum of electronic and zero-point Energies -1399.974703 Eh
Sum of electronic and thermal Energies -1399.953177 Eh
Sum of electronic and thermal Enthalpies -1399.952233 Eh
Sum of electronic and thermal Free Energies -1400.025731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4712 -1.8725 2.0157 4.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6859 -150.9095 -149.8423 0.3349 3.2898 -1.7072

JOB |

Energies

Energy Value Units
SCF Done: -1400.37335325 Eh

Energy Value Units
HF -1400.3733533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4712 -1.8725 2.0157 4.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6859 -150.9095 -149.8423 0.3349 3.2898 -1.7072

JOB |

Energies

Energy Value Units
SCF Done: -1400.37335325 Eh

Energy Value Units
HF -1400.3733533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4712 -1.8725 2.0157 4.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6859 -150.9095 -149.8423 0.3349 3.2898 -1.7072

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.43938677 Eh

Energy Value Units
HF -1400.4393868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4350 -1.8461 1.9535 4.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3886 -150.6517 -149.3295 0.3834 3.3772 -1.6020

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