GENERAL INFO

Title: triadimenol_RR_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466170
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: -1319.97828689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5341 11.4858 -2.3297 13.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1039 -65.5726 -112.1340 15.5939 4.1322 -6.4552

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Energies

Energy Value Units
SCF Done: -1319.97828689 Eh
Zero-point correction 0.321251 Eh
Thermal correction to Energy 0.339620 Eh
Thermal correction to Enthalpy 0.340564 Eh
Thermal correction to Gibbs Free Energy 0.274299 Eh
Sum of electronic and zero-point Energies -1319.657036 Eh
Sum of electronic and thermal Energies -1319.638667 Eh
Sum of electronic and thermal Enthalpies -1319.637722 Eh
Sum of electronic and thermal Free Energies -1319.703988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5341 11.4858 -2.3297 13.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1039 -65.5726 -112.1340 15.5939 4.1322 -6.4552

JOB |

Energies

Energy Value Units
SCF Done: -1319.97828689 Eh

Energy Value Units
HF -1319.9782869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5341 11.4858 -2.3297 13.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1039 -65.5726 -112.1340 15.5939 4.1322 -6.4552

JOB |

Energies

Energy Value Units
SCF Done: -1319.97828689 Eh

Energy Value Units
HF -1319.9782869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5341 11.4858 -2.3297 13.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1039 -65.5726 -112.1340 15.5939 4.1322 -6.4552

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1320.04261641 Eh

Energy Value Units
HF -1320.0426164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6415 11.4827 -2.4061 14.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6833 -65.5318 -111.8323 15.6940 3.9314 -6.5041

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