GENERAL INFO

Title: Fenoxycarb_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351579
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: -1015.24885167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2684 0.8831 -1.7651 1.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0563 -140.8065 -125.6379 11.5889 6.0779 1.4046

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Energies

Energy Value Units
SCF Done: -1015.24885167 Eh
Zero-point correction 0.334243 Eh
Thermal correction to Energy 0.354385 Eh
Thermal correction to Enthalpy 0.355329 Eh
Thermal correction to Gibbs Free Energy 0.282783 Eh
Sum of electronic and zero-point Energies -1014.914609 Eh
Sum of electronic and thermal Energies -1014.894466 Eh
Sum of electronic and thermal Enthalpies -1014.893522 Eh
Sum of electronic and thermal Free Energies -1014.966069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2684 0.8831 -1.7651 1.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0563 -140.8065 -125.6379 11.5889 6.0779 1.4046

JOB |

Energies

Energy Value Units
SCF Done: -1015.24885167 Eh

Energy Value Units
HF -1015.2488517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2684 0.8831 -1.7651 1.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0563 -140.8065 -125.6379 11.5889 6.0779 1.4046

JOB |

Energies

Energy Value Units
SCF Done: -1015.24885167 Eh

Energy Value Units
HF -1015.2488517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2684 0.8831 -1.7651 1.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0563 -140.8065 -125.6379 11.5889 6.0779 1.4046

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1015.31911966 Eh

Energy Value Units
HF -1015.3191197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2489 0.6389 -1.7969 1.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1546 -140.1088 -125.3758 11.5366 6.2471 1.1189

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