GENERAL INFO

Title: oxyfluorfen_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365307
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H11ClF3NO4
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: -1693.91696339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4390 -6.4583 -2.7517 7.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0057 -150.4350 -138.6469 -34.3477 0.0075 -1.0219

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Energies

Energy Value Units
SCF Done: -1693.91696339 Eh
Zero-point correction 0.241492 Eh
Thermal correction to Energy 0.263021 Eh
Thermal correction to Enthalpy 0.263965 Eh
Thermal correction to Gibbs Free Energy 0.185022 Eh
Sum of electronic and zero-point Energies -1693.675471 Eh
Sum of electronic and thermal Energies -1693.653942 Eh
Sum of electronic and thermal Enthalpies -1693.652998 Eh
Sum of electronic and thermal Free Energies -1693.731942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4390 -6.4583 -2.7517 7.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0057 -150.4350 -138.6469 -34.3477 0.0075 -1.0219

JOB |

Energies

Energy Value Units
SCF Done: -1693.91696339 Eh

Energy Value Units
HF -1693.9169634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4390 -6.4583 -2.7517 7.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0057 -150.4350 -138.6469 -34.3477 0.0075 -1.0219

JOB |

Energies

Energy Value Units
SCF Done: -1693.91696339 Eh

Energy Value Units
HF -1693.9169634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4390 -6.4583 -2.7517 7.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0057 -150.4350 -138.6469 -34.3477 0.0075 -1.0219

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1694.00727501 Eh

Energy Value Units
HF -1694.007275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3728 -6.4219 -2.7255 7.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4654 -149.5476 -138.1957 -33.7099 -0.0333 -0.8803

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