GENERAL INFO

Title: pentoxazone_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365286
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: -1574.13760288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1017 7.7842 -0.2606 8.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3960 -146.0369 -152.9089 -15.0860 9.0500 13.0996

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Energies

Energy Value Units
SCF Done: -1574.13760288 Eh
Zero-point correction 0.314398 Eh
Thermal correction to Energy 0.337255 Eh
Thermal correction to Enthalpy 0.338200 Eh
Thermal correction to Gibbs Free Energy 0.258096 Eh
Sum of electronic and zero-point Energies -1573.823205 Eh
Sum of electronic and thermal Energies -1573.800348 Eh
Sum of electronic and thermal Enthalpies -1573.799403 Eh
Sum of electronic and thermal Free Energies -1573.879507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1017 7.7842 -0.2606 8.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3960 -146.0369 -152.9089 -15.0860 9.0500 13.0996

JOB |

Energies

Energy Value Units
SCF Done: -1574.13760288 Eh

Energy Value Units
HF -1574.1376029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1017 7.7842 -0.2606 8.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3960 -146.0369 -152.9089 -15.0860 9.0500 13.0996

JOB |

Energies

Energy Value Units
SCF Done: -1574.13760288 Eh

Energy Value Units
HF -1574.1376029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1017 7.7842 -0.2606 8.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3960 -146.0369 -152.9089 -15.0860 9.0500 13.0996

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1574.21899374 Eh

Energy Value Units
HF -1574.2189937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1102 7.6018 -0.2064 8.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8738 -145.8065 -152.3500 -14.4025 8.8887 13.0032

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