GENERAL INFO

Title: diniconazole_Z_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432482
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H17Cl2N3O
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: -1741.99748485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5546 -0.4365 1.1313 1.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7377 -145.4634 -139.8340 -1.5344 2.4962 7.2822

JOB |

Energies

Energy Value Units
SCF Done: -1741.99748485 Eh
Zero-point correction 0.299532 Eh
Thermal correction to Energy 0.319901 Eh
Thermal correction to Enthalpy 0.320846 Eh
Thermal correction to Gibbs Free Energy 0.248783 Eh
Sum of electronic and zero-point Energies -1741.697953 Eh
Sum of electronic and thermal Energies -1741.677583 Eh
Sum of electronic and thermal Enthalpies -1741.676639 Eh
Sum of electronic and thermal Free Energies -1741.748702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5546 -0.4365 1.1313 1.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7377 -145.4634 -139.8340 -1.5344 2.4962 7.2822

JOB |

Energies

Energy Value Units
SCF Done: -1741.99748485 Eh

Energy Value Units
HF -1741.9974849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5546 -0.4365 1.1313 1.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7377 -145.4634 -139.8340 -1.5344 2.4962 7.2822

JOB |

Energies

Energy Value Units
SCF Done: -1741.99748485 Eh

Energy Value Units
HF -1741.9974848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5546 -0.4365 1.1313 1.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7377 -145.4634 -139.8340 -1.5344 2.4962 7.2822

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1742.06367637 Eh

Energy Value Units
HF -1742.0636764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5820 -0.4744 1.1297 1.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3519 -144.9689 -139.3437 -1.4277 2.4146 6.9326

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