GENERAL INFO

Title: triadimenol_RR_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431787
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
2.1572 -0.8469 4.8125 5.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9774 -139.5058 -121.7902 1.9141 9.9338 -5.8531

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Energies

Energy Value Units
SCF Done: -1319.53444986 Eh
Zero-point correction 0.308818 Eh
Thermal correction to Energy 0.327642 Eh
Thermal correction to Enthalpy 0.328586 Eh
Thermal correction to Gibbs Free Energy 0.260726 Eh
Sum of electronic and zero-point Energies -1319.225632 Eh
Sum of electronic and thermal Energies -1319.206808 Eh
Sum of electronic and thermal Enthalpies -1319.205864 Eh
Sum of electronic and thermal Free Energies -1319.273723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1572 -0.8469 4.8125 5.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9774 -139.5058 -121.7902 1.9141 9.9338 -5.8531

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
2.1572 -0.8469 4.8125 5.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9774 -139.5058 -121.7902 1.9141 9.9338 -5.8531

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
2.1572 -0.8469 4.8125 5.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9774 -139.5058 -121.7902 1.9141 9.9338 -5.8531

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1319.59656746 Eh

Energy Value Units
HF -1319.5965675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2103 -0.9331 4.6390 5.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3256 -138.8153 -121.4701 1.7804 9.6483 -5.6516

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