GENERAL INFO

Title: metrafenone_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397293
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: -3687.25440665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2160 -1.3612 -4.9286 7.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9603 -148.3544 -161.4601 -4.7060 9.7265 16.8662

JOB |

Energies

Energy Value Units
SCF Done: -3687.25440665 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 0.305576 Eh
Sum of electronic and zero-point Energies -3686.890910 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 -3686.948830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2160 -1.3612 -4.9286 7.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9603 -148.3544 -161.4601 -4.7060 9.7265 16.8662

JOB |

Energies

Energy Value Units
SCF Done: -3687.25440665 Eh

Energy Value Units
HF -3687.2544067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2160 -1.3612 -4.9286 7.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9603 -148.3544 -161.4601 -4.7060 9.7265 16.8662

JOB |

Energies

Energy Value Units
SCF Done: -3687.25440665 Eh

Energy Value Units
HF -3687.2544067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2160 -1.3612 -4.9286 7.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9603 -148.3544 -161.4601 -4.7060 9.7265 16.8662

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3687.33533046 Eh

Energy Value Units
HF -3687.3353305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2674 -1.2441 -4.9115 7.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7246 -148.3412 -161.2223 -3.9175 9.0257 16.3863

Report data Creative Commons License
This HTML file Creative Commons License