GENERAL INFO

Title: mefentrifluconazole_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432151
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: -1769.79623630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3867 -1.1311 1.0626 1.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6835 -166.8232 -173.3307 1.8360 -1.9164 -0.7217

JOB |

Energies

Energy Value Units
SCF Done: -1769.79623630 Eh
Zero-point correction 0.309762 Eh
Thermal correction to Energy 0.332748 Eh
Thermal correction to Enthalpy 0.333692 Eh
Thermal correction to Gibbs Free Energy 0.253937 Eh
Sum of electronic and zero-point Energies -1769.486474 Eh
Sum of electronic and thermal Energies -1769.463488 Eh
Sum of electronic and thermal Enthalpies -1769.462544 Eh
Sum of electronic and thermal Free Energies -1769.542300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3867 -1.1311 1.0626 1.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6834 -166.8232 -173.3307 1.8360 -1.9164 -0.7217

JOB |

Energies

Energy Value Units
SCF Done: -1769.79623630 Eh

Energy Value Units
HF -1769.7962363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3867 -1.1311 1.0626 1.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6834 -166.8232 -173.3307 1.8360 -1.9164 -0.7217

JOB |

Energies

Energy Value Units
SCF Done: -1769.79623630 Eh

Energy Value Units
HF -1769.7962363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3867 -1.1311 1.0626 1.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6834 -166.8232 -173.3307 1.8360 -1.9164 -0.7217

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1769.89066400 Eh

Energy Value Units
HF -1769.890664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4679 -1.2192 1.0123 1.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4477 -165.9487 -172.1864 1.8284 -1.7287 -0.5136

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