GENERAL INFO

Title: Fenoxycarb_CONF225_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351582
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1015.24792488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9963 1.4379 -4.6663 5.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4784 -131.3528 -130.8756 11.1095 19.7254 -1.6348

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Energies

Energy Value Units
SCF Done: -1015.24792488 Eh
Zero-point correction 0.334311 Eh
Thermal correction to Energy 0.354531 Eh
Thermal correction to Enthalpy 0.355475 Eh
Thermal correction to Gibbs Free Energy 0.282756 Eh
Sum of electronic and zero-point Energies -1014.913614 Eh
Sum of electronic and thermal Energies -1014.893394 Eh
Sum of electronic and thermal Enthalpies -1014.892450 Eh
Sum of electronic and thermal Free Energies -1014.965168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9963 1.4379 -4.6663 5.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4784 -131.3528 -130.8756 11.1095 19.7254 -1.6348

JOB |

Energies

Energy Value Units
SCF Done: -1015.24792488 Eh

Energy Value Units
HF -1015.2479249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9963 1.4379 -4.6663 5.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4784 -131.3528 -130.8756 11.1095 19.7254 -1.6348

JOB |

Energies

Energy Value Units
SCF Done: -1015.24792488 Eh

Energy Value Units
HF -1015.2479249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9963 1.4379 -4.6663 5.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4784 -131.3528 -130.8756 11.1095 19.7254 -1.6348

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1015.31838353 Eh

Energy Value Units
HF -1015.3183835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0431 1.2782 -4.6946 5.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8121 -130.6659 -130.5505 10.7313 19.3056 -1.8593

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