GENERAL INFO

Title: Allethrin_CONF191_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452282
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: -965.639689611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6083 5.3762 4.2411 7.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4458 -138.3934 -139.8426 24.8454 6.1184 -4.3545

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Energies

Energy Value Units
SCF Done: -965.639689611 Eh
Zero-point correction 0.406474 Eh
Thermal correction to Energy 0.431187 Eh
Thermal correction to Enthalpy 0.432131 Eh
Thermal correction to Gibbs Free Energy 0.349122 Eh
Sum of electronic and zero-point Energies -965.233216 Eh
Sum of electronic and thermal Energies -965.208503 Eh
Sum of electronic and thermal Enthalpies -965.207559 Eh
Sum of electronic and thermal Free Energies -965.290567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6083 5.3762 4.2411 7.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4458 -138.3934 -139.8426 24.8454 6.1184 -4.3545

JOB |

Energies

Energy Value Units
SCF Done: -965.639689611 Eh

Energy Value Units
HF -965.6396896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6083 5.3762 4.2411 7.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4458 -138.3934 -139.8426 24.8454 6.1184 -4.3545

JOB |

Energies

Energy Value Units
SCF Done: -965.639689611 Eh

Energy Value Units
HF -965.6396896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6083 5.3762 4.2411 7.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4458 -138.3934 -139.8426 24.8454 6.1184 -4.3545

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.702445061 Eh

Energy Value Units
HF -965.7024451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5380 5.3648 4.2782 7.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2561 -138.2116 -139.7984 24.6836 6.1251 -4.2540

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