GENERAL INFO

Title: Prallethrin_RR_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452865
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -964.383721113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1146 1.9585 1.0365 6.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1877 -127.2403 -130.6708 6.9683 17.4555 2.0499

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Energies

Energy Value Units
SCF Done: -964.383721113 Eh
Zero-point correction 0.383047 Eh
Thermal correction to Energy 0.407410 Eh
Thermal correction to Enthalpy 0.408355 Eh
Thermal correction to Gibbs Free Energy 0.326389 Eh
Sum of electronic and zero-point Energies -964.000674 Eh
Sum of electronic and thermal Energies -963.976311 Eh
Sum of electronic and thermal Enthalpies -963.975366 Eh
Sum of electronic and thermal Free Energies -964.057332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1146 1.9585 1.0365 6.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1877 -127.2403 -130.6708 6.9683 17.4555 2.0499

JOB |

Energies

Energy Value Units
SCF Done: -964.383721113 Eh

Energy Value Units
HF -964.3837211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1146 1.9585 1.0365 6.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1877 -127.2403 -130.6708 6.9683 17.4555 2.0499

JOB |

Energies

Energy Value Units
SCF Done: -964.383721113 Eh

Energy Value Units
HF -964.3837211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1146 1.9585 1.0365 6.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1877 -127.2403 -130.6708 6.9683 17.4555 2.0499

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -964.446546310 Eh

Energy Value Units
HF -964.4465463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0457 1.9647 0.9923 6.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8174 -127.2501 -130.5201 7.0627 17.3321 2.1133

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