GENERAL INFO

Title: metrafenone_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397291
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: -3687.24606219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7935 -0.4891 5.1446 7.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8622 -167.5012 -141.4764 13.9737 1.1232 6.9674

JOB |

Energies

Energy Value Units
SCF Done: -3687.24606219 Eh
Zero-point correction 0.363432 Eh
Thermal correction to Energy 0.389840 Eh
Thermal correction to Enthalpy 0.390785 Eh
Thermal correction to Gibbs Free Energy 0.305293 Eh
Sum of electronic and zero-point Energies -3686.882630 Eh
Sum of electronic and thermal Energies -3686.856222 Eh
Sum of electronic and thermal Enthalpies -3686.855278 Eh
Sum of electronic and thermal Free Energies -3686.940769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7935 -0.4891 5.1446 7.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8622 -167.5012 -141.4764 13.9737 1.1232 6.9674

JOB |

Energies

Energy Value Units
SCF Done: -3687.24606219 Eh

Energy Value Units
HF -3687.2460622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7935 -0.4891 5.1446 7.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8622 -167.5012 -141.4764 13.9737 1.1232 6.9674

JOB |

Energies

Energy Value Units
SCF Done: -3687.24606219 Eh

Energy Value Units
HF -3687.2460622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7935 -0.4891 5.1446 7.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8622 -167.5012 -141.4764 13.9737 1.1232 6.9674

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3687.32633516 Eh

Energy Value Units
HF -3687.3263352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8756 -0.6200 5.0871 7.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5012 -166.8936 -141.8575 12.8415 0.9297 7.0765

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