GENERAL INFO

Title: ipconazole_RRS_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432196
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: -1400.37424341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6414 -1.1513 -2.1510 3.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5914 -158.3240 -142.2436 -2.4646 -6.5359 2.3881

JOB |

Energies

Energy Value Units
SCF Done: -1400.37424341 Eh
Zero-point correction 0.398711 Eh
Thermal correction to Energy 0.420201 Eh
Thermal correction to Enthalpy 0.421145 Eh
Thermal correction to Gibbs Free Energy 0.346792 Eh
Sum of electronic and zero-point Energies -1399.975533 Eh
Sum of electronic and thermal Energies -1399.954042 Eh
Sum of electronic and thermal Enthalpies -1399.953098 Eh
Sum of electronic and thermal Free Energies -1400.027451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6414 -1.1513 -2.1510 3.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5914 -158.3241 -142.2436 -2.4646 -6.5359 2.3881

JOB |

Energies

Energy Value Units
SCF Done: -1400.37424341 Eh

Energy Value Units
HF -1400.3742434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6414 -1.1513 -2.1510 3.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5914 -158.3240 -142.2436 -2.4646 -6.5359 2.3881

JOB |

Energies

Energy Value Units
SCF Done: -1400.37424341 Eh

Energy Value Units
HF -1400.3742434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6414 -1.1513 -2.1510 3.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5914 -158.3240 -142.2436 -2.4646 -6.5359 2.3881

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1400.44046369 Eh

Energy Value Units
HF -1400.4404637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6534 -1.1159 -2.0649 3.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2829 -157.7103 -141.9981 -2.5263 -6.3223 2.3294

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