GENERAL INFO

Title: Fenoxycarb_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351587
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: -1015.25193989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0203 0.8263 2.3141 2.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1370 -135.6010 -126.3689 -11.8071 6.4133 -1.5914

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Energies

Energy Value Units
SCF Done: -1015.25193989 Eh
Zero-point correction 0.333934 Eh
Thermal correction to Energy 0.354323 Eh
Thermal correction to Enthalpy 0.355267 Eh
Thermal correction to Gibbs Free Energy 0.281671 Eh
Sum of electronic and zero-point Energies -1014.918006 Eh
Sum of electronic and thermal Energies -1014.897617 Eh
Sum of electronic and thermal Enthalpies -1014.896673 Eh
Sum of electronic and thermal Free Energies -1014.970269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0203 0.8263 2.3141 2.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1371 -135.6010 -126.3689 -11.8071 6.4133 -1.5914

JOB |

Energies

Energy Value Units
SCF Done: -1015.25193989 Eh

Energy Value Units
HF -1015.2519399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0203 0.8263 2.3142 2.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1370 -135.6010 -126.3689 -11.8071 6.4133 -1.5914

JOB |

Energies

Energy Value Units
SCF Done: -1015.25193989 Eh

Energy Value Units
HF -1015.2519399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0203 0.8263 2.3142 2.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1370 -135.6010 -126.3689 -11.8071 6.4133 -1.5914

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1015.32290207 Eh

Energy Value Units
HF -1015.3229021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0246 0.6275 2.3057 2.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4176 -134.9844 -126.0678 -11.7552 6.7364 -1.2645

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