GENERAL INFO

Title: Bioallethrin_CONF205_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452374
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H26O3
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: -965.639831032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0651 5.9586 1.1547 7.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5973 -138.3445 -132.4315 -22.4433 5.0889 -6.1194

JOB |

Energies

Energy Value Units
SCF Done: -965.639831032 Eh
Zero-point correction 0.406337 Eh
Thermal correction to Energy 0.431125 Eh
Thermal correction to Enthalpy 0.432069 Eh
Thermal correction to Gibbs Free Energy 0.348225 Eh
Sum of electronic and zero-point Energies -965.233494 Eh
Sum of electronic and thermal Energies -965.208706 Eh
Sum of electronic and thermal Enthalpies -965.207762 Eh
Sum of electronic and thermal Free Energies -965.291606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0650 5.9586 1.1547 7.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5973 -138.3445 -132.4315 -22.4433 5.0889 -6.1194

JOB |

Energies

Energy Value Units
SCF Done: -965.639831032 Eh

Energy Value Units
HF -965.639831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0651 5.9586 1.1547 7.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5973 -138.3445 -132.4315 -22.4433 5.0889 -6.1194

JOB |

Energies

Energy Value Units
SCF Done: -965.639831032 Eh

Energy Value Units
HF -965.639831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0651 5.9586 1.1547 7.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5973 -138.3445 -132.4315 -22.4433 5.0889 -6.1194

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.702604118 Eh

Energy Value Units
HF -965.7026041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9926 5.9849 1.1832 7.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4094 -138.2004 -132.3350 -22.4547 5.0845 -6.1866

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