GENERAL INFO

Title: Prallethrin_RR_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452866
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: -964.383721134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1157 1.9597 1.0346 6.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1964 -127.2408 -130.6715 6.9735 17.4468 2.0510

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Energies

Energy Value Units
SCF Done: -964.383721134 Eh
Zero-point correction 0.383048 Eh
Thermal correction to Energy 0.407411 Eh
Thermal correction to Enthalpy 0.408355 Eh
Thermal correction to Gibbs Free Energy 0.326392 Eh
Sum of electronic and zero-point Energies -964.000673 Eh
Sum of electronic and thermal Energies -963.976310 Eh
Sum of electronic and thermal Enthalpies -963.975366 Eh
Sum of electronic and thermal Free Energies -964.057330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1157 1.9597 1.0346 6.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1964 -127.2408 -130.6715 6.9735 17.4468 2.0510

JOB |

Energies

Energy Value Units
SCF Done: -964.383721134 Eh

Energy Value Units
HF -964.3837211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1157 1.9597 1.0346 6.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1964 -127.2408 -130.6715 6.9735 17.4468 2.0510

JOB |

Energies

Energy Value Units
SCF Done: -964.383721134 Eh

Energy Value Units
HF -964.3837211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1157 1.9597 1.0346 6.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1964 -127.2408 -130.6715 6.9735 17.4468 2.0510

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -964.446546104 Eh

Energy Value Units
HF -964.4465461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0469 1.9658 0.9905 6.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8260 -127.2506 -130.5207 7.0678 17.3235 2.1144

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