GENERAL INFO

Title: tebuconazole_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431852
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: -1322.93223565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5014 0.1882 1.8382 4.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0589 -138.2521 -132.9457 -5.9758 -4.4670 1.6628

JOB |

Energies

Energy Value Units
SCF Done: -1322.93223565 Eh
Zero-point correction 0.362284 Eh
Thermal correction to Energy 0.382320 Eh
Thermal correction to Enthalpy 0.383264 Eh
Thermal correction to Gibbs Free Energy 0.313896 Eh
Sum of electronic and zero-point Energies -1322.569952 Eh
Sum of electronic and thermal Energies -1322.549916 Eh
Sum of electronic and thermal Enthalpies -1322.548972 Eh
Sum of electronic and thermal Free Energies -1322.618339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5014 0.1882 1.8382 4.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0589 -138.2521 -132.9457 -5.9758 -4.4670 1.6628

JOB |

Energies

Energy Value Units
SCF Done: -1322.93223565 Eh

Energy Value Units
HF -1322.9322357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5014 0.1882 1.8382 4.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0589 -138.2521 -132.9457 -5.9758 -4.4670 1.6628

JOB |

Energies

Energy Value Units
SCF Done: -1322.93223565 Eh

Energy Value Units
HF -1322.9322357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5014 0.1882 1.8382 4.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0589 -138.2521 -132.9457 -5.9758 -4.4670 1.6628

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1322.99394278 Eh

Energy Value Units
HF -1322.9939428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4347 0.1535 1.7797 4.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7282 -137.7990 -132.6857 -5.9006 -4.2598 1.5935

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