GENERAL INFO

Title: Bioallethrin_S_CONF108_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452387
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: -965.639303619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5356 2.5125 -0.7571 6.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5711 -127.7269 -135.8207 -11.1082 17.6674 -3.2582

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Energies

Energy Value Units
SCF Done: -965.639303619 Eh
Zero-point correction 0.406592 Eh
Thermal correction to Energy 0.431216 Eh
Thermal correction to Enthalpy 0.432160 Eh
Thermal correction to Gibbs Free Energy 0.349521 Eh
Sum of electronic and zero-point Energies -965.232712 Eh
Sum of electronic and thermal Energies -965.208087 Eh
Sum of electronic and thermal Enthalpies -965.207143 Eh
Sum of electronic and thermal Free Energies -965.289783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5356 2.5125 -0.7571 6.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5711 -127.7269 -135.8207 -11.1082 17.6674 -3.2582

JOB |

Energies

Energy Value Units
SCF Done: -965.639303619 Eh

Energy Value Units
HF -965.6393036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5356 2.5125 -0.7571 6.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5711 -127.7269 -135.8207 -11.1082 17.6674 -3.2582

JOB |

Energies

Energy Value Units
SCF Done: -965.639303619 Eh

Energy Value Units
HF -965.6393036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5356 2.5125 -0.7571 6.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5711 -127.7269 -135.8207 -11.1082 17.6674 -3.2582

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.702097832 Eh

Energy Value Units
HF -965.7020978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4691 2.5142 -0.7114 6.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2275 -127.7829 -135.6459 -11.1365 17.5335 -3.3526

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