GENERAL INFO

Title: diniconazole_Z_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432483
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: -1741.99927779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3665 -0.9407 -0.3531 1.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2298 -137.6060 -148.4758 -0.9630 -6.6689 4.4922

JOB |

Energies

Energy Value Units
SCF Done: -1741.99927779 Eh
Zero-point correction 0.299955 Eh
Thermal correction to Energy 0.320056 Eh
Thermal correction to Enthalpy 0.321001 Eh
Thermal correction to Gibbs Free Energy 0.249910 Eh
Sum of electronic and zero-point Energies -1741.699323 Eh
Sum of electronic and thermal Energies -1741.679221 Eh
Sum of electronic and thermal Enthalpies -1741.678277 Eh
Sum of electronic and thermal Free Energies -1741.749367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3665 -0.9407 -0.3531 1.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2298 -137.6060 -148.4758 -0.9630 -6.6689 4.4922

JOB |

Energies

Energy Value Units
SCF Done: -1741.99927779 Eh

Energy Value Units
HF -1741.9992778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3665 -0.9407 -0.3531 1.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2298 -137.6060 -148.4758 -0.9630 -6.6689 4.4922

JOB |

Energies

Energy Value Units
SCF Done: -1741.99927779 Eh

Energy Value Units
HF -1741.9992778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3665 -0.9407 -0.3531 1.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2298 -137.6060 -148.4758 -0.9630 -6.6689 4.4922

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1742.06561800 Eh

Energy Value Units
HF -1742.065618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3414 -0.9217 -0.2808 1.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7691 -137.3890 -147.6339 -0.8777 -6.3442 4.3271

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