GENERAL INFO

Title: Fenoxycarb_CONF47_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351581
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: -1015.24771236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7980 0.5142 2.1953 2.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2172 -139.3310 -123.8268 10.9128 -4.7278 -3.8884

JOB |

Energies

Energy Value Units
SCF Done: -1015.24771236 Eh
Zero-point correction 0.334026 Eh
Thermal correction to Energy 0.354337 Eh
Thermal correction to Enthalpy 0.355281 Eh
Thermal correction to Gibbs Free Energy 0.281315 Eh
Sum of electronic and zero-point Energies -1014.913686 Eh
Sum of electronic and thermal Energies -1014.893375 Eh
Sum of electronic and thermal Enthalpies -1014.892431 Eh
Sum of electronic and thermal Free Energies -1014.966397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7980 0.5142 2.1953 2.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2172 -139.3310 -123.8268 10.9128 -4.7278 -3.8884

JOB |

Energies

Energy Value Units
SCF Done: -1015.24771236 Eh

Energy Value Units
HF -1015.2477124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7980 0.5142 2.1953 2.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2172 -139.3310 -123.8268 10.9128 -4.7278 -3.8884

JOB |

Energies

Energy Value Units
SCF Done: -1015.24771236 Eh

Energy Value Units
HF -1015.2477124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7980 0.5142 2.1953 2.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2172 -139.3310 -123.8268 10.9128 -4.7278 -3.8884

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1015.31804682 Eh

Energy Value Units
HF -1015.3180468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8025 0.3166 2.1695 2.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4671 -138.6853 -123.5544 11.0199 -5.0629 -3.5298

Report data Creative Commons License
This HTML file Creative Commons License