GENERAL INFO

Title: Allethrin_RS_CONF111_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452312
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: -965.640288479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9143 6.0657 -1.6439 6.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6082 -142.4701 -138.7218 -10.9808 17.9319 -5.5868

JOB |

Energies

Energy Value Units
SCF Done: -965.640288479 Eh
Zero-point correction 0.406795 Eh
Thermal correction to Energy 0.431310 Eh
Thermal correction to Enthalpy 0.432254 Eh
Thermal correction to Gibbs Free Energy 0.350966 Eh
Sum of electronic and zero-point Energies -965.233494 Eh
Sum of electronic and thermal Energies -965.208978 Eh
Sum of electronic and thermal Enthalpies -965.208034 Eh
Sum of electronic and thermal Free Energies -965.289322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9143 6.0657 -1.6439 6.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6082 -142.4701 -138.7218 -10.9808 17.9319 -5.5868

JOB |

Energies

Energy Value Units
SCF Done: -965.640288479 Eh

Energy Value Units
HF -965.6402885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9143 6.0657 -1.6439 6.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6082 -142.4701 -138.7218 -10.9808 17.9319 -5.5868

JOB |

Energies

Energy Value Units
SCF Done: -965.640288479 Eh

Energy Value Units
HF -965.6402885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9143 6.0657 -1.6439 6.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6082 -142.4701 -138.7218 -10.9808 17.9319 -5.5868

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.703031273 Eh

Energy Value Units
HF -965.7030313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8936 6.0961 -1.6224 6.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3948 -142.4357 -138.5090 -10.8756 17.8807 -5.6139

Report data Creative Commons License
This HTML file Creative Commons License