GENERAL INFO

Title: Bioallethrin_CONF204_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452373
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: -965.639830977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0635 -5.9574 1.1553 7.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5903 -138.3384 -132.4358 -22.4454 -5.0912 6.1169

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Energies

Energy Value Units
SCF Done: -965.639830978 Eh
Zero-point correction 0.406334 Eh
Thermal correction to Energy 0.431124 Eh
Thermal correction to Enthalpy 0.432069 Eh
Thermal correction to Gibbs Free Energy 0.348196 Eh
Sum of electronic and zero-point Energies -965.233497 Eh
Sum of electronic and thermal Energies -965.208707 Eh
Sum of electronic and thermal Enthalpies -965.207762 Eh
Sum of electronic and thermal Free Energies -965.291635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0635 -5.9574 1.1553 7.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5903 -138.3384 -132.4358 -22.4454 -5.0912 6.1169

JOB |

Energies

Energy Value Units
SCF Done: -965.639830978 Eh

Energy Value Units
HF -965.639831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0635 -5.9574 1.1553 7.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5903 -138.3384 -132.4358 -22.4454 -5.0912 6.1169

JOB |

Energies

Energy Value Units
SCF Done: -965.639830978 Eh

Energy Value Units
HF -965.639831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0635 -5.9574 1.1553 7.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5903 -138.3384 -132.4358 -22.4454 -5.0912 6.1169

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.702604392 Eh

Energy Value Units
HF -965.7026044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9910 -5.9838 1.1838 7.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4024 -138.1941 -132.3394 -22.4569 -5.0867 6.1841

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