GENERAL INFO

Title: oxpoconazole_CONF69_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432065
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H24ClN3O2
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: -1513.75145914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0612 -3.5696 -0.3803 3.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1194 -160.3686 -156.0750 16.2311 -9.1201 -3.9460

JOB |

Energies

Energy Value Units
SCF Done: -1513.75145914 Eh
Zero-point correction 0.406725 Eh
Thermal correction to Energy 0.430217 Eh
Thermal correction to Enthalpy 0.431161 Eh
Thermal correction to Gibbs Free Energy 0.351613 Eh
Sum of electronic and zero-point Energies -1513.344734 Eh
Sum of electronic and thermal Energies -1513.321243 Eh
Sum of electronic and thermal Enthalpies -1513.320298 Eh
Sum of electronic and thermal Free Energies -1513.399846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0612 -3.5696 -0.3803 3.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1194 -160.3686 -156.0750 16.2311 -9.1201 -3.9460

JOB |

Energies

Energy Value Units
SCF Done: -1513.75145914 Eh

Energy Value Units
HF -1513.7514591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0612 -3.5696 -0.3803 3.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1194 -160.3686 -156.0750 16.2311 -9.1201 -3.9460

JOB |

Energies

Energy Value Units
SCF Done: -1513.75145914 Eh

Energy Value Units
HF -1513.7514591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0612 -3.5696 -0.3803 3.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1194 -160.3686 -156.0750 16.2311 -9.1201 -3.9460

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1513.82777711 Eh

Energy Value Units
HF -1513.8277771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0076 -3.4991 -0.3593 3.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5552 -160.0764 -155.8070 15.7759 -9.1123 -3.9477

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