GENERAL INFO

Title: metrafenone_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273591
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H21BrO5
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: -3687.25440666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2155 -1.3627 4.9280 7.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9589 -148.3470 -161.4657 4.7039 9.7236 -16.8668

JOB |

Energies

Energy Value Units
SCF Done: -3687.25440666 Eh
Zero-point correction 0.363496 Eh
Thermal correction to Energy 0.390044 Eh
Thermal correction to Enthalpy 0.390988 Eh
Thermal correction to Gibbs Free Energy 0.305577 Eh
Sum of electronic and zero-point Energies -3686.890911 Eh
Sum of electronic and thermal Energies -3686.864363 Eh
Sum of electronic and thermal Enthalpies -3686.863419 Eh
Sum of electronic and thermal Free Energies -3686.948829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2154 -1.3627 4.9280 7.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9589 -148.3470 -161.4657 4.7039 9.7236 -16.8668

JOB |

Energies

Energy Value Units
SCF Done: -3687.25440666 Eh

Energy Value Units
HF -3687.2544067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2155 -1.3627 4.9280 7.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9589 -148.3470 -161.4657 4.7039 9.7236 -16.8668

JOB |

Energies

Energy Value Units
SCF Done: -3687.25440666 Eh

Energy Value Units
HF -3687.2544067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2155 -1.3627 4.9280 7.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9589 -148.3470 -161.4657 4.7039 9.7236 -16.8668

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3687.33533069 Eh

Energy Value Units
HF -3687.3353307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2669 -1.2455 4.9109 7.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7233 -148.3343 -161.2276 3.9155 9.0229 -16.3869

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