GENERAL INFO

Title: Bioallethrin_CONF212_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452375
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: -965.639831013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0641 5.9577 1.1569 7.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5898 -138.3418 -132.4373 -22.4480 5.0852 -6.1201

JOB |

Energies

Energy Value Units
SCF Done: -965.639831013 Eh
Zero-point correction 0.406335 Eh
Thermal correction to Energy 0.431125 Eh
Thermal correction to Enthalpy 0.432069 Eh
Thermal correction to Gibbs Free Energy 0.348198 Eh
Sum of electronic and zero-point Energies -965.233496 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 -965.291633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0641 5.9577 1.1569 7.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5898 -138.3418 -132.4373 -22.4480 5.0852 -6.1201

JOB |

Energies

Energy Value Units
SCF Done: -965.639831013 Eh

Energy Value Units
HF -965.639831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0641 5.9577 1.1569 7.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5898 -138.3418 -132.4373 -22.4480 5.0852 -6.1201

JOB |

Energies

Energy Value Units
SCF Done: -965.639831013 Eh

Energy Value Units
HF -965.639831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0641 5.9577 1.1569 7.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5898 -138.3418 -132.4373 -22.4480 5.0852 -6.1201

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.702604268 Eh

Energy Value Units
HF -965.7026043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9917 5.9841 1.1854 7.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4020 -138.1975 -132.3407 -22.4594 5.0808 -6.1872

Report data Creative Commons License
This HTML file Creative Commons License