GENERAL INFO

Title: tetraconazole_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431819
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: -2061.65441861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 -1.3233 -0.2564 1.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2173 -159.2809 -141.0678 5.2768 -4.1252 -3.5982

JOB |

Energies

Energy Value Units
SCF Done: -2061.65441861 Eh
Zero-point correction 0.236862 Eh
Thermal correction to Energy 0.257822 Eh
Thermal correction to Enthalpy 0.258766 Eh
Thermal correction to Gibbs Free Energy 0.181871 Eh
Sum of electronic and zero-point Energies -2061.417557 Eh
Sum of electronic and thermal Energies -2061.396596 Eh
Sum of electronic and thermal Enthalpies -2061.395652 Eh
Sum of electronic and thermal Free Energies -2061.472547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 -1.3233 -0.2564 1.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2173 -159.2809 -141.0678 5.2768 -4.1252 -3.5982

JOB |

Energies

Energy Value Units
SCF Done: -2061.65441861 Eh

Energy Value Units
HF -2061.6544186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 -1.3233 -0.2564 1.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2173 -159.2809 -141.0678 5.2768 -4.1252 -3.5982

JOB |

Energies

Energy Value Units
SCF Done: -2061.65441861 Eh

Energy Value Units
HF -2061.6544186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 -1.3233 -0.2564 1.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2173 -159.2809 -141.0678 5.2768 -4.1252 -3.5982

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2061.74097972 Eh

Energy Value Units
HF -2061.7409797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0228 -1.3196 -0.2073 1.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7779 -158.0645 -140.5045 5.1433 -3.8645 -3.4421

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