GENERAL INFO

Title: mefentrifluconazole_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432153
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: -1769.79647070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5679 -1.5523 -0.0105 1.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2923 -169.1293 -162.9855 -6.0384 -7.5492 -0.2792

JOB |

Energies

Energy Value Units
SCF Done: -1769.79647070 Eh
Zero-point correction 0.309735 Eh
Thermal correction to Energy 0.332730 Eh
Thermal correction to Enthalpy 0.333674 Eh
Thermal correction to Gibbs Free Energy 0.253863 Eh
Sum of electronic and zero-point Energies -1769.486736 Eh
Sum of electronic and thermal Energies -1769.463741 Eh
Sum of electronic and thermal Enthalpies -1769.462797 Eh
Sum of electronic and thermal Free Energies -1769.542608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5679 -1.5523 -0.0105 1.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2923 -169.1293 -162.9855 -6.0384 -7.5492 -0.2792

JOB |

Energies

Energy Value Units
SCF Done: -1769.79647070 Eh

Energy Value Units
HF -1769.7964707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5679 -1.5523 -0.0105 1.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2923 -169.1293 -162.9855 -6.0384 -7.5492 -0.2792

JOB |

Energies

Energy Value Units
SCF Done: -1769.79647070 Eh

Energy Value Units
HF -1769.7964707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5679 -1.5523 -0.0105 1.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2923 -169.1293 -162.9855 -6.0384 -7.5492 -0.2792

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1769.89085497 Eh

Energy Value Units
HF -1769.890855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6003 -1.5919 0.0037 1.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8106 -168.3196 -162.0852 -5.8672 -7.5498 -0.2028

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