GENERAL INFO

Title: Allethrin_RS_CONF157_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452308
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -965.646883597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5123 -5.5927 1.6362 6.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1182 -137.8085 -134.1606 -16.5597 -6.4784 3.1845

JOB |

Energies

Energy Value Units
SCF Done: -965.646883597 Eh
Zero-point correction 0.406592 Eh
Thermal correction to Energy 0.431113 Eh
Thermal correction to Enthalpy 0.432057 Eh
Thermal correction to Gibbs Free Energy 0.350810 Eh
Sum of electronic and zero-point Energies -965.240292 Eh
Sum of electronic and thermal Energies -965.215771 Eh
Sum of electronic and thermal Enthalpies -965.214827 Eh
Sum of electronic and thermal Free Energies -965.296074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5123 -5.5927 1.6362 6.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1182 -137.8085 -134.1606 -16.5597 -6.4784 3.1845

JOB |

Energies

Energy Value Units
SCF Done: -965.646883597 Eh

Energy Value Units
HF -965.6468836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5123 -5.5927 1.6362 6.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1182 -137.8085 -134.1606 -16.5597 -6.4784 3.1845

JOB |

Energies

Energy Value Units
SCF Done: -965.646883597 Eh

Energy Value Units
HF -965.6468836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5123 -5.5927 1.6362 6.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1182 -137.8085 -134.1606 -16.5597 -6.4784 3.1845

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.709767288 Eh

Energy Value Units
HF -965.7097673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4595 -5.5993 1.6661 6.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9003 -137.6479 -134.0552 -16.5135 -6.5543 3.2000

Report data Creative Commons License
This HTML file Creative Commons License