GENERAL INFO

Title: Bioallethrin_CONF202_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452363
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: -965.625545603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1877 3.5514 -0.1395 4.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5600 -139.3034 -134.3777 -12.4022 9.8915 -2.5855

JOB |

Energies

Energy Value Units
SCF Done: -965.625545603 Eh
Zero-point correction 0.407222 Eh
Thermal correction to Energy 0.432082 Eh
Thermal correction to Enthalpy 0.433026 Eh
Thermal correction to Gibbs Free Energy 0.348837 Eh
Sum of electronic and zero-point Energies -965.218323 Eh
Sum of electronic and thermal Energies -965.193464 Eh
Sum of electronic and thermal Enthalpies -965.192520 Eh
Sum of electronic and thermal Free Energies -965.276709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1877 3.5514 -0.1395 4.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5600 -139.3034 -134.3777 -12.4022 9.8915 -2.5855

JOB |

Energies

Energy Value Units
SCF Done: -965.625545603 Eh

Energy Value Units
HF -965.6255456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1877 3.5514 -0.1395 4.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5600 -139.3034 -134.3777 -12.4021 9.8915 -2.5855

JOB |

Energies

Energy Value Units
SCF Done: -965.625545603 Eh

Energy Value Units
HF -965.6255456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1877 3.5514 -0.1395 4.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5600 -139.3034 -134.3777 -12.4021 9.8915 -2.5855

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.689537992 Eh

Energy Value Units
HF -965.689538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1317 3.5457 -0.1364 4.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2392 -139.1880 -134.1621 -12.2809 9.7457 -2.5317

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