GENERAL INFO

Title: mefentrifluconazole_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432152
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H15ClF3N3O2
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: -1769.79647068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5674 -1.5525 -0.0103 1.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2922 -169.1289 -162.9854 -6.0372 -7.5527 -0.2753

JOB |

Energies

Energy Value Units
SCF Done: -1769.79647068 Eh
Zero-point correction 0.309735 Eh
Thermal correction to Energy 0.332730 Eh
Thermal correction to Enthalpy 0.333675 Eh
Thermal correction to Gibbs Free Energy 0.253855 Eh
Sum of electronic and zero-point Energies -1769.486735 Eh
Sum of electronic and thermal Energies -1769.463740 Eh
Sum of electronic and thermal Enthalpies -1769.462796 Eh
Sum of electronic and thermal Free Energies -1769.542615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5674 -1.5525 -0.0103 1.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2923 -169.1289 -162.9854 -6.0372 -7.5527 -0.2753

JOB |

Energies

Energy Value Units
SCF Done: -1769.79647068 Eh

Energy Value Units
HF -1769.7964707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5674 -1.5525 -0.0103 1.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2923 -169.1289 -162.9854 -6.0372 -7.5527 -0.2753

JOB |

Energies

Energy Value Units
SCF Done: -1769.79647068 Eh

Energy Value Units
HF -1769.7964707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5674 -1.5525 -0.0103 1.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2923 -169.1289 -162.9854 -6.0372 -7.5527 -0.2753

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1769.89085591 Eh

Energy Value Units
HF -1769.8908559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5999 -1.5921 0.0039 1.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8109 -168.3194 -162.0851 -5.8659 -7.5532 -0.1991

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