GENERAL INFO

Title: triadimenol_RR_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431794
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1319.53779512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0091 -5.0907 1.1576 6.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1787 -129.7164 -125.7830 -10.0140 4.1698 11.3991

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Energies

Energy Value Units
SCF Done: -1319.53779512 Eh
Zero-point correction 0.307847 Eh
Thermal correction to Energy 0.327233 Eh
Thermal correction to Enthalpy 0.328177 Eh
Thermal correction to Gibbs Free Energy 0.258430 Eh
Sum of electronic and zero-point Energies -1319.229948 Eh
Sum of electronic and thermal Energies -1319.210562 Eh
Sum of electronic and thermal Enthalpies -1319.209618 Eh
Sum of electronic and thermal Free Energies -1319.279365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0091 -5.0907 1.1576 6.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1787 -129.7164 -125.7830 -10.0140 4.1698 11.3991

JOB |

Energies

Energy Value Units
SCF Done: -1319.53779512 Eh

Energy Value Units
HF -1319.5377951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0091 -5.0907 1.1576 6.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1787 -129.7164 -125.7830 -10.0140 4.1698 11.3991

JOB |

Energies

Energy Value Units
SCF Done: -1319.53779512 Eh

Energy Value Units
HF -1319.5377951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0091 -5.0907 1.1576 6.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1787 -129.7164 -125.7830 -10.0140 4.1698 11.3991

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1319.60016640 Eh

Energy Value Units
HF -1319.6001664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0393 -5.0421 1.0336 6.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5824 -129.4018 -125.3570 -9.8379 3.9868 11.1422

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