GENERAL INFO

Title: Allethrin_CONF56_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452283
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: -965.639901201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4684 3.9414 -1.1267 6.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1925 -135.5712 -137.5312 17.6361 -19.2169 2.6910

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Energies

Energy Value Units
SCF Done: -965.639901201 Eh
Zero-point correction 0.406153 Eh
Thermal correction to Energy 0.430940 Eh
Thermal correction to Enthalpy 0.431884 Eh
Thermal correction to Gibbs Free Energy 0.347750 Eh
Sum of electronic and zero-point Energies -965.233748 Eh
Sum of electronic and thermal Energies -965.208961 Eh
Sum of electronic and thermal Enthalpies -965.208017 Eh
Sum of electronic and thermal Free Energies -965.292151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4684 3.9414 -1.1267 6.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1925 -135.5712 -137.5312 17.6361 -19.2169 2.6910

JOB |

Energies

Energy Value Units
SCF Done: -965.639901201 Eh

Energy Value Units
HF -965.6399012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4684 3.9414 -1.1267 6.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1925 -135.5712 -137.5312 17.6361 -19.2169 2.6910

JOB |

Energies

Energy Value Units
SCF Done: -965.639901201 Eh

Energy Value Units
HF -965.6399012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4684 3.9414 -1.1267 6.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1925 -135.5712 -137.5312 17.6361 -19.2169 2.6910

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.702734033 Eh

Energy Value Units
HF -965.702734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4039 3.9260 -1.0789 5.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0182 -135.4682 -137.3536 17.4692 -19.0485 2.6403

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