GENERAL INFO

Title: pentoxazone_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365288
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H17ClFNO4
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: -1574.13785801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6601 -4.4275 2.9245 6.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7768 -146.9255 -156.0725 0.8208 -3.5578 -14.2661

JOB |

Energies

Energy Value Units
SCF Done: -1574.13785801 Eh
Zero-point correction 0.314663 Eh
Thermal correction to Energy 0.337367 Eh
Thermal correction to Enthalpy 0.338312 Eh
Thermal correction to Gibbs Free Energy 0.259360 Eh
Sum of electronic and zero-point Energies -1573.823195 Eh
Sum of electronic and thermal Energies -1573.800491 Eh
Sum of electronic and thermal Enthalpies -1573.799546 Eh
Sum of electronic and thermal Free Energies -1573.878498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6601 -4.4275 2.9245 6.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7768 -146.9255 -156.0725 0.8208 -3.5578 -14.2661

JOB |

Energies

Energy Value Units
SCF Done: -1574.13785801 Eh

Energy Value Units
HF -1574.137858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6601 -4.4275 2.9245 6.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7768 -146.9255 -156.0725 0.8208 -3.5578 -14.2661

JOB |

Energies

Energy Value Units
SCF Done: -1574.13785801 Eh

Energy Value Units
HF -1574.137858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6601 -4.4275 2.9245 6.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7768 -146.9255 -156.0725 0.8208 -3.5578 -14.2661

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1574.21926787 Eh

Energy Value Units
HF -1574.2192679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6167 -4.4007 2.8261 6.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7140 -146.5404 -155.4918 0.8662 -3.0880 -14.0941

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