GENERAL INFO

Title: Bioallethrin_S_CONF138_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452388
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: -965.639112889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8056 2.7853 -0.1948 6.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7235 -126.5994 -139.0753 15.7609 13.2255 -4.2866

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Energies

Energy Value Units
SCF Done: -965.639112889 Eh
Zero-point correction 0.406594 Eh
Thermal correction to Energy 0.431251 Eh
Thermal correction to Enthalpy 0.432196 Eh
Thermal correction to Gibbs Free Energy 0.349148 Eh
Sum of electronic and zero-point Energies -965.232519 Eh
Sum of electronic and thermal Energies -965.207861 Eh
Sum of electronic and thermal Enthalpies -965.206917 Eh
Sum of electronic and thermal Free Energies -965.289965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8056 2.7853 -0.1948 6.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7235 -126.5994 -139.0753 15.7609 13.2255 -4.2866

JOB |

Energies

Energy Value Units
SCF Done: -965.639112889 Eh

Energy Value Units
HF -965.6391129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8056 2.7853 -0.1948 6.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7235 -126.5994 -139.0753 15.7609 13.2255 -4.2866

JOB |

Energies

Energy Value Units
SCF Done: -965.639112889 Eh

Energy Value Units
HF -965.6391129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8056 2.7853 -0.1948 6.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7235 -126.5994 -139.0753 15.7609 13.2255 -4.2866

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.701915828 Eh

Energy Value Units
HF -965.7019158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7503 2.7725 -0.2580 6.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5148 -126.5750 -138.8575 15.7433 12.9831 -4.2017

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