GENERAL INFO

Title: Fenoxycarb_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351583
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: -1015.24792485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9956 1.4362 -4.6653 5.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4778 -131.3436 -130.8806 11.1153 19.7314 -1.6349

JOB |

Energies

Energy Value Units
SCF Done: -1015.24792485 Eh
Zero-point correction 0.334311 Eh
Thermal correction to Energy 0.354530 Eh
Thermal correction to Enthalpy 0.355474 Eh
Thermal correction to Gibbs Free Energy 0.282757 Eh
Sum of electronic and zero-point Energies -1014.913614 Eh
Sum of electronic and thermal Energies -1014.893395 Eh
Sum of electronic and thermal Enthalpies -1014.892451 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
-1.9956 1.4362 -4.6653 5.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4778 -131.3436 -130.8806 11.1153 19.7314 -1.6349

JOB |

Energies

Energy Value Units
SCF Done: -1015.24792485 Eh

Energy Value Units
HF -1015.2479249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9956 1.4362 -4.6653 5.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4779 -131.3436 -130.8806 11.1153 19.7314 -1.6349

JOB |

Energies

Energy Value Units
SCF Done: -1015.24792485 Eh

Energy Value Units
HF -1015.2479249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9956 1.4362 -4.6653 5.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4779 -131.3436 -130.8806 11.1153 19.7314 -1.6349

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1015.31838320 Eh

Energy Value Units
HF -1015.3183832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0424 1.2766 -4.6936 5.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8115 -130.6573 -130.5552 10.7368 19.3112 -1.8593

Report data Creative Commons License
This HTML file Creative Commons License