GENERAL INFO

Title: Bioresmethrin_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452405
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H26O3
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: -1079.98716254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5036 -1.2443 1.9314 2.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3675 -141.2945 -148.9932 4.8326 -0.9109 2.4353

JOB |

Energies

Energy Value Units
SCF Done: -1079.98716254 Eh
Zero-point correction 0.427547 Eh
Thermal correction to Energy 0.452282 Eh
Thermal correction to Enthalpy 0.453227 Eh
Thermal correction to Gibbs Free Energy 0.372235 Eh
Sum of electronic and zero-point Energies -1079.559616 Eh
Sum of electronic and thermal Energies -1079.534880 Eh
Sum of electronic and thermal Enthalpies -1079.533936 Eh
Sum of electronic and thermal Free Energies -1079.614927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5036 -1.2443 1.9314 2.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3675 -141.2945 -148.9932 4.8326 -0.9109 2.4353

JOB |

Energies

Energy Value Units
SCF Done: -1079.98716254 Eh

Energy Value Units
HF -1079.9871625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5036 -1.2443 1.9314 2.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3675 -141.2945 -148.9932 4.8326 -0.9109 2.4353

JOB |

Energies

Energy Value Units
SCF Done: -1079.98716254 Eh

Energy Value Units
HF -1079.9871625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5036 -1.2443 1.9314 2.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3675 -141.2945 -148.9932 4.8326 -0.9109 2.4353

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1080.06024029 Eh

Energy Value Units
HF -1080.0602403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5360 -1.2307 1.9889 2.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9219 -141.4962 -148.7895 4.8508 -1.1495 2.6363

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