GENERAL INFO

Title: metrafenone_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397290
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3687.24718697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2644 -0.4059 -3.1884 4.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8028 -153.8289 -160.1116 17.6449 -15.9523 -22.8170

JOB |

Energies

Energy Value Units
SCF Done: -3687.24718697 Eh
Zero-point correction 0.363382 Eh
Thermal correction to Energy 0.389794 Eh
Thermal correction to Enthalpy 0.390738 Eh
Thermal correction to Gibbs Free Energy 0.306116 Eh
Sum of electronic and zero-point Energies -3686.883804 Eh
Sum of electronic and thermal Energies -3686.857393 Eh
Sum of electronic and thermal Enthalpies -3686.856449 Eh
Sum of electronic and thermal Free Energies -3686.941071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2644 -0.4059 -3.1884 4.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8028 -153.8289 -160.1116 17.6449 -15.9523 -22.8170

JOB |

Energies

Energy Value Units
SCF Done: -3687.24718697 Eh

Energy Value Units
HF -3687.247187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2644 -0.4059 -3.1884 4.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8029 -153.8289 -160.1115 17.6449 -15.9523 -22.8170

JOB |

Energies

Energy Value Units
SCF Done: -3687.24718697 Eh

Energy Value Units
HF -3687.247187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2644 -0.4059 -3.1884 4.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8029 -153.8289 -160.1115 17.6449 -15.9523 -22.8170

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3687.32765055 Eh

Energy Value Units
HF -3687.3276506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3533 -0.3558 -3.2732 4.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4329 -153.7239 -160.0342 17.6957 -14.8997 -22.1341

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