GENERAL INFO

Title: metrafenone_CONF34_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397292
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: -3687.25217637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3762 -0.5252 -2.2807 4.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9878 -148.5951 -159.5731 21.6202 -19.1158 -17.0750

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Energies

Energy Value Units
SCF Done: -3687.25217637 Eh
Zero-point correction 0.363333 Eh
Thermal correction to Energy 0.389962 Eh
Thermal correction to Enthalpy 0.390906 Eh
Thermal correction to Gibbs Free Energy 0.303792 Eh
Sum of electronic and zero-point Energies -3686.888843 Eh
Sum of electronic and thermal Energies -3686.862215 Eh
Sum of electronic and thermal Enthalpies -3686.861271 Eh
Sum of electronic and thermal Free Energies -3686.948385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3762 -0.5252 -2.2807 4.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9878 -148.5951 -159.5731 21.6202 -19.1158 -17.0750

JOB |

Energies

Energy Value Units
SCF Done: -3687.25217636 Eh

Energy Value Units
HF -3687.2521764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3762 -0.5252 -2.2807 4.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9878 -148.5951 -159.5731 21.6202 -19.1158 -17.0750

JOB |

Energies

Energy Value Units
SCF Done: -3687.25217636 Eh

Energy Value Units
HF -3687.2521764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3762 -0.5252 -2.2807 4.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9878 -148.5951 -159.5731 21.6202 -19.1158 -17.0750

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3687.33325301 Eh

Energy Value Units
HF -3687.333253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4623 -0.4444 -2.3874 4.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1825 -148.9117 -159.3843 21.3768 -17.8916 -16.6368

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