GENERAL INFO

Title: triadimenol_RR_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431789
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H18ClN3O2
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1319.53444986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1567 -0.8459 4.8124 5.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9804 -139.5050 -121.7904 1.9180 9.9350 -5.8499

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Energies

Energy Value Units
SCF Done: -1319.53444986 Eh
Zero-point correction 0.308822 Eh
Thermal correction to Energy 0.327645 Eh
Thermal correction to Enthalpy 0.328589 Eh
Thermal correction to Gibbs Free Energy 0.260733 Eh
Sum of electronic and zero-point Energies -1319.225628 Eh
Sum of electronic and thermal Energies -1319.206805 Eh
Sum of electronic and thermal Enthalpies -1319.205861 Eh
Sum of electronic and thermal Free Energies -1319.273717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1567 -0.8459 4.8124 5.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9804 -139.5050 -121.7904 1.9180 9.9350 -5.8499

JOB |

Energies

Energy Value Units
SCF Done: -1319.53444986 Eh

Energy Value Units
HF -1319.5344499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1567 -0.8459 4.8124 5.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9804 -139.5050 -121.7904 1.9180 9.9350 -5.8499

JOB |

Energies

Energy Value Units
SCF Done: -1319.53444986 Eh

Energy Value Units
HF -1319.5344499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1567 -0.8459 4.8124 5.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9804 -139.5050 -121.7904 1.9180 9.9350 -5.8499

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1319.59656757 Eh

Energy Value Units
HF -1319.5965676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2099 -0.9322 4.6390 5.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3284 -138.8144 -121.4702 1.7843 9.6495 -5.6485

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