GENERAL INFO

Title: Bioallethrin_CONF217_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452366
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

JOB |

Energies

Energy Value Units
SCF Done: -965.625719419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9725 3.6233 -0.2292 4.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9063 -139.9455 -135.4452 -13.9026 10.1907 -1.6652

JOB |

Energies

Energy Value Units
SCF Done: -965.625719419 Eh
Zero-point correction 0.407327 Eh
Thermal correction to Energy 0.432035 Eh
Thermal correction to Enthalpy 0.432979 Eh
Thermal correction to Gibbs Free Energy 0.350291 Eh
Sum of electronic and zero-point Energies -965.218393 Eh
Sum of electronic and thermal Energies -965.193684 Eh
Sum of electronic and thermal Enthalpies -965.192740 Eh
Sum of electronic and thermal Free Energies -965.275428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9725 3.6233 -0.2292 4.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9063 -139.9455 -135.4452 -13.9026 10.1907 -1.6652

JOB |

Energies

Energy Value Units
SCF Done: -965.625719419 Eh

Energy Value Units
HF -965.6257194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9725 3.6233 -0.2292 4.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9062 -139.9455 -135.4452 -13.9025 10.1907 -1.6652

JOB |

Energies

Energy Value Units
SCF Done: -965.625719419 Eh

Energy Value Units
HF -965.6257194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9725 3.6233 -0.2292 4.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9062 -139.9455 -135.4452 -13.9025 10.1907 -1.6652

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.689604262 Eh

Energy Value Units
HF -965.6896043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9236 3.6215 -0.2244 4.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7548 -139.7929 -135.1897 -13.7774 10.0544 -1.6695

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