GENERAL INFO

Title: metrafenone_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397295
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

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Energies

Energy Value Units
SCF Done: -3687.25293548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6246 0.1388 -3.0421 4.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5022 -151.1765 -161.6622 16.9059 -13.3065 -20.6507

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Energies

Energy Value Units
SCF Done: -3687.25293548 Eh
Zero-point correction 0.363404 Eh
Thermal correction to Energy 0.389949 Eh
Thermal correction to Enthalpy 0.390893 Eh
Thermal correction to Gibbs Free Energy 0.305385 Eh
Sum of electronic and zero-point Energies -3686.889531 Eh
Sum of electronic and thermal Energies -3686.862986 Eh
Sum of electronic and thermal Enthalpies -3686.862042 Eh
Sum of electronic and thermal Free Energies -3686.947550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6246 0.1388 -3.0421 4.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5022 -151.1765 -161.6622 16.9059 -13.3065 -20.6507

JOB |

Energies

Energy Value Units
SCF Done: -3687.25293548 Eh

Energy Value Units
HF -3687.2529355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6246 0.1388 -3.0421 4.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5022 -151.1765 -161.6622 16.9059 -13.3065 -20.6507

JOB |

Energies

Energy Value Units
SCF Done: -3687.25293548 Eh

Energy Value Units
HF -3687.2529355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6246 0.1388 -3.0421 4.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5022 -151.1765 -161.6622 16.9059 -13.3065 -20.6507

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3687.33414796 Eh

Energy Value Units
HF -3687.334148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6991 0.1802 -3.1102 4.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1481 -151.1552 -161.5286 16.9315 -12.2812 -19.9369

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