GENERAL INFO

Title: Allethrin_RS_CONF169_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452314
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

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Energies

Energy Value Units
SCF Done: -965.637784002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2475 -6.1430 -2.6435 7.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6877 -138.4984 -133.1138 17.7607 -2.6203 0.8028

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Energies

Energy Value Units
SCF Done: -965.637784002 Eh
Zero-point correction 0.406307 Eh
Thermal correction to Energy 0.430871 Eh
Thermal correction to Enthalpy 0.431815 Eh
Thermal correction to Gibbs Free Energy 0.350231 Eh
Sum of electronic and zero-point Energies -965.231477 Eh
Sum of electronic and thermal Energies -965.206913 Eh
Sum of electronic and thermal Enthalpies -965.205969 Eh
Sum of electronic and thermal Free Energies -965.287553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2475 -6.1430 -2.6435 7.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6877 -138.4984 -133.1138 17.7607 -2.6203 0.8028

JOB |

Energies

Energy Value Units
SCF Done: -965.637784002 Eh

Energy Value Units
HF -965.637784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2475 -6.1430 -2.6435 7.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6877 -138.4984 -133.1138 17.7607 -2.6203 0.8028

JOB |

Energies

Energy Value Units
SCF Done: -965.637784002 Eh

Energy Value Units
HF -965.637784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2475 -6.1430 -2.6435 7.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6877 -138.4984 -133.1138 17.7607 -2.6203 0.8028

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.700457796 Eh

Energy Value Units
HF -965.7004578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2023 -6.1566 -2.7042 7.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5426 -138.3657 -132.9150 17.7052 -2.5888 0.8018

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