GENERAL INFO

Title: triadimenol_RR_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466165
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C14H19ClN3O2
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: 1 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: -1319.97089943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0866 2.0168 1.1295 7.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7958 -105.4917 -113.7227 -2.7541 -0.5480 13.1290

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Energies

Energy Value Units
SCF Done: -1319.97089943 Eh
Zero-point correction 0.321617 Eh
Thermal correction to Energy 0.340623 Eh
Thermal correction to Enthalpy 0.341567 Eh
Thermal correction to Gibbs Free Energy 0.273736 Eh
Sum of electronic and zero-point Energies -1319.649282 Eh
Sum of electronic and thermal Energies -1319.630277 Eh
Sum of electronic and thermal Enthalpies -1319.629333 Eh
Sum of electronic and thermal Free Energies -1319.697164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0866 2.0168 1.1295 7.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7958 -105.4917 -113.7227 -2.7541 -0.5480 13.1290

JOB |

Energies

Energy Value Units
SCF Done: -1319.97089943 Eh

Energy Value Units
HF -1319.9708994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0866 2.0168 1.1295 7.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7958 -105.4917 -113.7227 -2.7541 -0.5480 13.1290

JOB |

Energies

Energy Value Units
SCF Done: -1319.97089943 Eh

Energy Value Units
HF -1319.9708994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0866 2.0168 1.1295 7.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7958 -105.4917 -113.7227 -2.7541 -0.5480 13.1290

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1320.03459903 Eh

Energy Value Units
HF -1320.034599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1402 2.0538 1.2205 7.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3849 -105.1175 -113.2456 -2.8828 -0.6513 12.7373

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