GENERAL INFO

Title: mefentrifluconazole_CONF27_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432150
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: -1769.79623633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3866 -1.1310 1.0628 1.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6844 -166.8212 -173.3327 1.8350 -1.9139 -0.7208

JOB |

Energies

Energy Value Units
SCF Done: -1769.79623633 Eh
Zero-point correction 0.309762 Eh
Thermal correction to Energy 0.332747 Eh
Thermal correction to Enthalpy 0.333692 Eh
Thermal correction to Gibbs Free Energy 0.253944 Eh
Sum of electronic and zero-point Energies -1769.486474 Eh
Sum of electronic and thermal Energies -1769.463489 Eh
Sum of electronic and thermal Enthalpies -1769.462545 Eh
Sum of electronic and thermal Free Energies -1769.542292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3866 -1.1310 1.0628 1.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6844 -166.8212 -173.3327 1.8350 -1.9139 -0.7208

JOB |

Energies

Energy Value Units
SCF Done: -1769.79623633 Eh

Energy Value Units
HF -1769.7962363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3866 -1.1310 1.0628 1.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6844 -166.8212 -173.3327 1.8350 -1.9139 -0.7208

JOB |

Energies

Energy Value Units
SCF Done: -1769.79623633 Eh

Energy Value Units
HF -1769.7962363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3866 -1.1310 1.0628 1.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6844 -166.8212 -173.3327 1.8350 -1.9139 -0.7208

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1769.89066337 Eh

Energy Value Units
HF -1769.8906634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4678 -1.2191 1.0125 1.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4487 -165.9467 -172.1882 1.8274 -1.7262 -0.5127

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