GENERAL INFO

Title: triadimenol_RR_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465136
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

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Energies

Energy Value Units
SCF Done: -1319.97089969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0865 2.0171 1.1285 7.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7936 -105.4881 -113.7288 -2.7572 -0.5450 13.1269

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Energies

Energy Value Units
SCF Done: -1319.97089969 Eh
Zero-point correction 0.321621 Eh
Thermal correction to Energy 0.340625 Eh
Thermal correction to Enthalpy 0.341569 Eh
Thermal correction to Gibbs Free Energy 0.273746 Eh
Sum of electronic and zero-point Energies -1319.649279 Eh
Sum of electronic and thermal Energies -1319.630275 Eh
Sum of electronic and thermal Enthalpies -1319.629331 Eh
Sum of electronic and thermal Free Energies -1319.697154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0865 2.0171 1.1285 7.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7936 -105.4881 -113.7288 -2.7572 -0.5450 13.1269

JOB |

Energies

Energy Value Units
SCF Done: -1319.97089969 Eh

Energy Value Units
HF -1319.9708997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0865 2.0171 1.1285 7.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7936 -105.4881 -113.7288 -2.7572 -0.5450 13.1269

JOB |

Energies

Energy Value Units
SCF Done: -1319.97089969 Eh

Energy Value Units
HF -1319.9708997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0865 2.0171 1.1285 7.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7935 -105.4881 -113.7288 -2.7572 -0.5450 13.1269

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1320.03459926 Eh

Energy Value Units
HF -1320.0345993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1401 2.0541 1.2196 7.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3825 -105.1141 -113.2515 -2.8858 -0.6483 12.7352

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