GENERAL INFO

Title: Fenoxycarb_CONF89_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351585
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

JOB |

Energies

Energy Value Units
SCF Done: -1015.25193986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0217 0.8255 -2.3130 2.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1430 -135.6085 -126.3622 11.8081 6.4100 1.5932

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Energies

Energy Value Units
SCF Done: -1015.25193986 Eh
Zero-point correction 0.333931 Eh
Thermal correction to Energy 0.354321 Eh
Thermal correction to Enthalpy 0.355265 Eh
Thermal correction to Gibbs Free Energy 0.281667 Eh
Sum of electronic and zero-point Energies -1014.918009 Eh
Sum of electronic and thermal Energies -1014.897619 Eh
Sum of electronic and thermal Enthalpies -1014.896675 Eh
Sum of electronic and thermal Free Energies -1014.970273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0217 0.8255 -2.3130 2.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1430 -135.6085 -126.3622 11.8081 6.4100 1.5932

JOB |

Energies

Energy Value Units
SCF Done: -1015.25193986 Eh

Energy Value Units
HF -1015.2519399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0217 0.8255 -2.3130 2.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1430 -135.6085 -126.3622 11.8081 6.4100 1.5932

JOB |

Energies

Energy Value Units
SCF Done: -1015.25193986 Eh

Energy Value Units
HF -1015.2519399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0217 0.8255 -2.3130 2.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1430 -135.6085 -126.3622 11.8081 6.4100 1.5932

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1015.32290203 Eh

Energy Value Units
HF -1015.322902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0260 0.6267 -2.3046 2.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4234 -134.9917 -126.0614 11.7562 6.7331 1.2663

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