GENERAL INFO

Title: mandestrobin_CONF124_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233715
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H23NO3
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

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Energies

Energy Value Units
SCF Done: -1018.65205349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4227 -0.3362 2.1106 3.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0275 -131.6045 -128.5883 20.4576 -6.6922 2.0941

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Energies

Energy Value Units
SCF Done: -1018.65205349 Eh
Zero-point correction 0.383851 Eh
Thermal correction to Energy 0.407383 Eh
Thermal correction to Enthalpy 0.408327 Eh
Thermal correction to Gibbs Free Energy 0.328202 Eh
Sum of electronic and zero-point Energies -1018.268202 Eh
Sum of electronic and thermal Energies -1018.244670 Eh
Sum of electronic and thermal Enthalpies -1018.243726 Eh
Sum of electronic and thermal Free Energies -1018.323851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4227 -0.3362 2.1106 3.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0275 -131.6045 -128.5883 20.4576 -6.6922 2.0941

JOB |

Energies

Energy Value Units
SCF Done: -1018.65205349 Eh

Energy Value Units
HF -1018.6520535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4227 -0.3362 2.1106 3.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0275 -131.6045 -128.5883 20.4576 -6.6922 2.0941

JOB |

Energies

Energy Value Units
SCF Done: -1018.65205349 Eh

Energy Value Units
HF -1018.6520535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4227 -0.3362 2.1106 3.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0275 -131.6045 -128.5883 20.4576 -6.6922 2.0941

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1018.72060838 Eh

Energy Value Units
HF -1018.7206084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4345 -0.3506 2.0927 3.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3578 -131.6312 -128.6097 20.0660 -6.5371 2.3181

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