GENERAL INFO

Title: pentoxazone_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365292
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1574.14580658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6675 7.2017 -0.3125 7.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1381 -146.4256 -152.8224 -13.3912 8.5668 12.3021

JOB |

Energies

Energy Value Units
SCF Done: -1574.14580658 Eh
Zero-point correction 0.314606 Eh
Thermal correction to Energy 0.337449 Eh
Thermal correction to Enthalpy 0.338393 Eh
Thermal correction to Gibbs Free Energy 0.258360 Eh
Sum of electronic and zero-point Energies -1573.831201 Eh
Sum of electronic and thermal Energies -1573.808358 Eh
Sum of electronic and thermal Enthalpies -1573.807414 Eh
Sum of electronic and thermal Free Energies -1573.887447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6675 7.2017 -0.3125 7.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1381 -146.4256 -152.8224 -13.3912 8.5668 12.3021

JOB |

Energies

Energy Value Units
SCF Done: -1574.14580658 Eh

Energy Value Units
HF -1574.1458066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6675 7.2017 -0.3125 7.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1381 -146.4256 -152.8224 -13.3912 8.5668 12.3021

JOB |

Energies

Energy Value Units
SCF Done: -1574.14580658 Eh

Energy Value Units
HF -1574.1458066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6675 7.2017 -0.3125 7.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1381 -146.4256 -152.8224 -13.3912 8.5668 12.3021

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1574.22758791 Eh

Energy Value Units
HF -1574.2275879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6761 7.0240 -0.2625 7.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6475 -146.1807 -152.2645 -12.7212 8.4179 12.1803

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