GENERAL INFO

Title: tebuconazole_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431850
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H22ClN3O
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: -1322.93203949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0444 -1.1819 1.7383 3.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1411 -137.8152 -134.2577 0.3308 -8.2645 -0.3792

JOB |

Energies

Energy Value Units
SCF Done: -1322.93203949 Eh
Zero-point correction 0.362363 Eh
Thermal correction to Energy 0.382621 Eh
Thermal correction to Enthalpy 0.383565 Eh
Thermal correction to Gibbs Free Energy 0.312755 Eh
Sum of electronic and zero-point Energies -1322.569677 Eh
Sum of electronic and thermal Energies -1322.549418 Eh
Sum of electronic and thermal Enthalpies -1322.548474 Eh
Sum of electronic and thermal Free Energies -1322.619284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0444 -1.1819 1.7383 3.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1411 -137.8152 -134.2577 0.3308 -8.2645 -0.3792

JOB |

Energies

Energy Value Units
SCF Done: -1322.93203949 Eh

Energy Value Units
HF -1322.9320395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0444 -1.1819 1.7383 3.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1411 -137.8152 -134.2577 0.3308 -8.2645 -0.3792

JOB |

Energies

Energy Value Units
SCF Done: -1322.93203949 Eh

Energy Value Units
HF -1322.9320395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0444 -1.1819 1.7383 3.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1411 -137.8152 -134.2577 0.3308 -8.2645 -0.3792

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1322.99381578 Eh

Energy Value Units
HF -1322.9938158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0584 -1.1508 1.6645 3.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7204 -137.5261 -133.8232 0.3987 -8.0798 -0.4024

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