GENERAL INFO

Title: Bioallethrin_S_CONF208_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452379
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: -965.625719539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9719 3.6223 -0.2311 4.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9036 -139.9410 -135.4449 -13.9025 10.1911 -1.6578

JOB |

Energies

Energy Value Units
SCF Done: -965.625719539 Eh
Zero-point correction 0.407323 Eh
Thermal correction to Energy 0.432035 Eh
Thermal correction to Enthalpy 0.432979 Eh
Thermal correction to Gibbs Free Energy 0.350277 Eh
Sum of electronic and zero-point Energies -965.218396 Eh
Sum of electronic and thermal Energies -965.193685 Eh
Sum of electronic and thermal Enthalpies -965.192741 Eh
Sum of electronic and thermal Free Energies -965.275443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9719 3.6223 -0.2311 4.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9036 -139.9410 -135.4449 -13.9025 10.1911 -1.6578

JOB |

Energies

Energy Value Units
SCF Done: -965.625719539 Eh

Energy Value Units
HF -965.6257195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9719 3.6223 -0.2311 4.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9036 -139.9410 -135.4449 -13.9025 10.1911 -1.6578

JOB |

Energies

Energy Value Units
SCF Done: -965.625719539 Eh

Energy Value Units
HF -965.6257195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9719 3.6223 -0.2311 4.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9036 -139.9410 -135.4449 -13.9025 10.1911 -1.6578

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.689604628 Eh

Energy Value Units
HF -965.6896046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9230 3.6205 -0.2263 4.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7521 -139.7886 -135.1893 -13.7773 10.0548 -1.6625

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