GENERAL INFO

Title: Bioresmethrin_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452403
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: -1079.98583160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7139 1.7369 -2.9633 3.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6568 -147.4121 -143.6319 10.0225 1.5194 5.0524

JOB |

Energies

Energy Value Units
SCF Done: -1079.98583160 Eh
Zero-point correction 0.427618 Eh
Thermal correction to Energy 0.452573 Eh
Thermal correction to Enthalpy 0.453517 Eh
Thermal correction to Gibbs Free Energy 0.370489 Eh
Sum of electronic and zero-point Energies -1079.558213 Eh
Sum of electronic and thermal Energies -1079.533259 Eh
Sum of electronic and thermal Enthalpies -1079.532314 Eh
Sum of electronic and thermal Free Energies -1079.615342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7139 1.7369 -2.9633 3.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6568 -147.4121 -143.6319 10.0225 1.5194 5.0524

JOB |

Energies

Energy Value Units
SCF Done: -1079.98583160 Eh

Energy Value Units
HF -1079.9858316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7139 1.7369 -2.9633 3.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6568 -147.4121 -143.6319 10.0225 1.5194 5.0524

JOB |

Energies

Energy Value Units
SCF Done: -1079.98583160 Eh

Energy Value Units
HF -1079.9858316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7139 1.7369 -2.9633 3.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6568 -147.4121 -143.6319 10.0225 1.5194 5.0524

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1080.05915071 Eh

Energy Value Units
HF -1080.0591507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7576 1.7219 -2.9563 3.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3069 -147.3849 -143.5085 9.7425 1.3703 5.2240

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