GENERAL INFO

Title: tetraconazole_CONF309_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431823
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: -2061.65566686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0320 2.0448 0.5163 2.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7043 -148.0522 -146.4714 -10.7300 -2.6094 -1.1213

JOB |

Energies

Energy Value Units
SCF Done: -2061.65566686 Eh
Zero-point correction 0.237037 Eh
Thermal correction to Energy 0.257910 Eh
Thermal correction to Enthalpy 0.258855 Eh
Thermal correction to Gibbs Free Energy 0.183069 Eh
Sum of electronic and zero-point Energies -2061.418630 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
1.0320 2.0448 0.5163 2.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7043 -148.0522 -146.4714 -10.7300 -2.6094 -1.1213

JOB |

Energies

Energy Value Units
SCF Done: -2061.65566686 Eh

Energy Value Units
HF -2061.6556669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0320 2.0448 0.5163 2.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7043 -148.0522 -146.4714 -10.7300 -2.6094 -1.1213

JOB |

Energies

Energy Value Units
SCF Done: -2061.65566686 Eh

Energy Value Units
HF -2061.6556669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0320 2.0448 0.5163 2.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7043 -148.0522 -146.4714 -10.7300 -2.6094 -1.1213

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2061.74198925 Eh

Energy Value Units
HF -2061.7419892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0173 2.0070 0.4705 2.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9268 -147.4848 -145.6189 -10.4189 -2.4219 -1.1048

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