GENERAL INFO

Title: Allethrin_RR_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452300
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: -965.645426307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3451 -3.4275 -5.2555 6.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0069 -129.4326 -141.4130 15.1763 7.2522 -0.8773

JOB |

Energies

Energy Value Units
SCF Done: -965.645426307 Eh
Zero-point correction 0.405725 Eh
Thermal correction to Energy 0.430748 Eh
Thermal correction to Enthalpy 0.431692 Eh
Thermal correction to Gibbs Free Energy 0.348096 Eh
Sum of electronic and zero-point Energies -965.239701 Eh
Sum of electronic and thermal Energies -965.214678 Eh
Sum of electronic and thermal Enthalpies -965.213734 Eh
Sum of electronic and thermal Free Energies -965.297331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3451 -3.4275 -5.2555 6.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0069 -129.4326 -141.4130 15.1763 7.2522 -0.8773

JOB |

Energies

Energy Value Units
SCF Done: -965.645426307 Eh

Energy Value Units
HF -965.6454263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3451 -3.4275 -5.2555 6.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0069 -129.4326 -141.4130 15.1763 7.2522 -0.8773

JOB |

Energies

Energy Value Units
SCF Done: -965.645426307 Eh

Energy Value Units
HF -965.6454263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3451 -3.4275 -5.2555 6.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0069 -129.4326 -141.4130 15.1763 7.2522 -0.8773

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.708381693 Eh

Energy Value Units
HF -965.7083817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2993 -3.4335 -5.2968 6.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9569 -129.4108 -141.2168 15.1344 7.3189 -0.8424

Report data Creative Commons License
This HTML file Creative Commons License