GENERAL INFO

Title: Fenoxycarb_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351588
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19NO4
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: -1015.25193985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0215 0.8256 2.3127 2.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1430 -135.6082 -126.3644 11.8085 -6.4092 -1.5930

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Energies

Energy Value Units
SCF Done: -1015.25193985 Eh
Zero-point correction 0.333934 Eh
Thermal correction to Energy 0.354324 Eh
Thermal correction to Enthalpy 0.355268 Eh
Thermal correction to Gibbs Free Energy 0.281661 Eh
Sum of electronic and zero-point Energies -1014.918006 Eh
Sum of electronic and thermal Energies -1014.897616 Eh
Sum of electronic and thermal Enthalpies -1014.896672 Eh
Sum of electronic and thermal Free Energies -1014.970278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0215 0.8256 2.3127 2.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1430 -135.6082 -126.3644 11.8085 -6.4092 -1.5930

JOB |

Energies

Energy Value Units
SCF Done: -1015.25193985 Eh

Energy Value Units
HF -1015.2519398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0215 0.8256 2.3127 2.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1430 -135.6082 -126.3644 11.8085 -6.4092 -1.5930

JOB |

Energies

Energy Value Units
SCF Done: -1015.25193985 Eh

Energy Value Units
HF -1015.2519398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0215 0.8256 2.3127 2.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1430 -135.6082 -126.3644 11.8085 -6.4092 -1.5930

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1015.32290318 Eh

Energy Value Units
HF -1015.3229032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0258 0.6267 2.3043 2.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4233 -134.9915 -126.0635 11.7567 -6.7322 -1.2662

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