GENERAL INFO

Title: tetraconazole_CONF314_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431822
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H11Cl2F4N3O
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: -2061.65566685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0313 2.0446 0.5162 2.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6980 -148.0583 -146.4718 -10.7296 -2.6078 -1.1243

JOB |

Energies

Energy Value Units
SCF Done: -2061.65566685 Eh
Zero-point correction 0.237038 Eh
Thermal correction to Energy 0.257911 Eh
Thermal correction to Enthalpy 0.258855 Eh
Thermal correction to Gibbs Free Energy 0.183069 Eh
Sum of electronic and zero-point Energies -2061.418629 Eh
Sum of electronic and thermal Energies -2061.397756 Eh
Sum of electronic and thermal Enthalpies -2061.396812 Eh
Sum of electronic and thermal Free Energies -2061.472598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0313 2.0446 0.5162 2.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6980 -148.0583 -146.4718 -10.7296 -2.6078 -1.1243

JOB |

Energies

Energy Value Units
SCF Done: -2061.65566685 Eh

Energy Value Units
HF -2061.6556668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0313 2.0446 0.5162 2.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6980 -148.0583 -146.4718 -10.7296 -2.6078 -1.1243

JOB |

Energies

Energy Value Units
SCF Done: -2061.65566685 Eh

Energy Value Units
HF -2061.6556668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0313 2.0446 0.5162 2.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6980 -148.0583 -146.4718 -10.7296 -2.6078 -1.1243

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2061.74198941 Eh

Energy Value Units
HF -2061.7419894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0166 2.0069 0.4705 2.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9207 -147.4905 -145.6194 -10.4186 -2.4203 -1.1077

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