GENERAL INFO

Title: Prallethrin_RR_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452860
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H24O3
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

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Energies

Energy Value Units
SCF Done: -964.392211024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0082 2.1245 -0.3606 6.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1278 -127.3299 -134.9045 11.5387 12.9069 -2.3249

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Energies

Energy Value Units
SCF Done: -964.392211024 Eh
Zero-point correction 0.383263 Eh
Thermal correction to Energy 0.407638 Eh
Thermal correction to Enthalpy 0.408582 Eh
Thermal correction to Gibbs Free Energy 0.326482 Eh
Sum of electronic and zero-point Energies -964.008948 Eh
Sum of electronic and thermal Energies -963.984573 Eh
Sum of electronic and thermal Enthalpies -963.983629 Eh
Sum of electronic and thermal Free Energies -964.065729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0082 2.1245 -0.3606 6.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1278 -127.3299 -134.9045 11.5387 12.9069 -2.3249

JOB |

Energies

Energy Value Units
SCF Done: -964.392211024 Eh

Energy Value Units
HF -964.392211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0082 2.1245 -0.3606 6.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1278 -127.3299 -134.9045 11.5387 12.9068 -2.3249

JOB |

Energies

Energy Value Units
SCF Done: -964.392211024 Eh

Energy Value Units
HF -964.392211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0082 2.1245 -0.3606 6.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1278 -127.3299 -134.9045 11.5387 12.9068 -2.3249

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -964.455271283 Eh

Energy Value Units
HF -964.4552713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9518 2.1072 -0.4118 6.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8122 -127.3108 -134.7136 11.5365 12.6640 -2.2506

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