GENERAL INFO

Title: ipconazole_RSR_CONF110_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432182
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: -1400.37511392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6175 -0.9400 -1.8055 3.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0317 -156.9015 -140.2436 -0.0226 -6.4337 -1.9205

JOB |

Energies

Energy Value Units
SCF Done: -1400.37511392 Eh
Zero-point correction 0.398709 Eh
Thermal correction to Energy 0.420120 Eh
Thermal correction to Enthalpy 0.421064 Eh
Thermal correction to Gibbs Free Energy 0.346498 Eh
Sum of electronic and zero-point Energies -1399.976405 Eh
Sum of electronic and thermal Energies -1399.954994 Eh
Sum of electronic and thermal Enthalpies -1399.954049 Eh
Sum of electronic and thermal Free Energies -1400.028616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6175 -0.9400 -1.8055 3.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0317 -156.9015 -140.2436 -0.0226 -6.4337 -1.9205

JOB |

Energies

Energy Value Units
SCF Done: -1400.37511392 Eh

Energy Value Units
HF -1400.3751139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6175 -0.9400 -1.8055 3.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0317 -156.9015 -140.2436 -0.0226 -6.4337 -1.9205

JOB |

Energies

Energy Value Units
SCF Done: -1400.37511392 Eh

Energy Value Units
HF -1400.3751139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6175 -0.9400 -1.8055 3.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0317 -156.9015 -140.2436 -0.0226 -6.4337 -1.9205

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.44127288 Eh

Energy Value Units
HF -1400.4412729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6377 -0.9175 -1.7299 3.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6395 -156.3780 -140.0170 -0.1517 -6.2702 -1.8291

Report data Creative Commons License
This HTML file Creative Commons License