GENERAL INFO

Title: tetraconazole_CONF363_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431821
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: -2061.65566684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0308 2.0441 0.5154 2.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6960 -148.0598 -146.4717 -10.7299 -2.6074 -1.1231

JOB |

Energies

Energy Value Units
SCF Done: -2061.65566684 Eh
Zero-point correction 0.237038 Eh
Thermal correction to Energy 0.257910 Eh
Thermal correction to Enthalpy 0.258855 Eh
Thermal correction to Gibbs Free Energy 0.183073 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 -2061.472594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0308 2.0441 0.5154 2.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6960 -148.0598 -146.4717 -10.7299 -2.6074 -1.1231

JOB |

Energies

Energy Value Units
SCF Done: -2061.65566684 Eh

Energy Value Units
HF -2061.6556668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0308 2.0441 0.5154 2.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6960 -148.0598 -146.4717 -10.7299 -2.6074 -1.1231

JOB |

Energies

Energy Value Units
SCF Done: -2061.65566684 Eh

Energy Value Units
HF -2061.6556668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0308 2.0441 0.5154 2.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6960 -148.0598 -146.4717 -10.7299 -2.6074 -1.1231

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2061.74198849 Eh

Energy Value Units
HF -2061.7419885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0161 2.0063 0.4697 2.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9188 -147.4918 -145.6192 -10.4188 -2.4199 -1.1066

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