GENERAL INFO

Title: epoxiconazole_RR_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432446
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H13ClFN3O
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: -1455.43177635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2435 -1.1058 0.0974 4.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6434 -142.9515 -137.5334 2.6928 4.1052 3.9984

JOB |

Energies

Energy Value Units
SCF Done: -1455.43177635 Eh
Zero-point correction 0.269307 Eh
Thermal correction to Energy 0.288173 Eh
Thermal correction to Enthalpy 0.289118 Eh
Thermal correction to Gibbs Free Energy 0.218350 Eh
Sum of electronic and zero-point Energies -1455.162469 Eh
Sum of electronic and thermal Energies -1455.143603 Eh
Sum of electronic and thermal Enthalpies -1455.142659 Eh
Sum of electronic and thermal Free Energies -1455.213426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2435 -1.1058 0.0974 4.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6434 -142.9515 -137.5334 2.6928 4.1052 3.9984

JOB |

Energies

Energy Value Units
SCF Done: -1455.43177635 Eh

Energy Value Units
HF -1455.4317763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2435 -1.1058 0.0974 4.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6434 -142.9515 -137.5334 2.6928 4.1052 3.9984

JOB |

Energies

Energy Value Units
SCF Done: -1455.43177635 Eh

Energy Value Units
HF -1455.4317763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2435 -1.1058 0.0974 4.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6434 -142.9515 -137.5334 2.6928 4.1052 3.9984

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.50662973 Eh

Energy Value Units
HF -1455.5066297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1600 -1.0432 0.1196 4.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1709 -141.9729 -137.3032 2.4277 4.0546 3.6929

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