GENERAL INFO

Title: Bioallethrin_CONF194_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452362
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: -965.626023025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1321 3.4754 0.5740 4.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2731 -137.4509 -132.4154 -12.1983 3.1275 -4.4992

JOB |

Energies

Energy Value Units
SCF Done: -965.626023025 Eh
Zero-point correction 0.407484 Eh
Thermal correction to Energy 0.432367 Eh
Thermal correction to Enthalpy 0.433312 Eh
Thermal correction to Gibbs Free Energy 0.348561 Eh
Sum of electronic and zero-point Energies -965.218539 Eh
Sum of electronic and thermal Energies -965.193656 Eh
Sum of electronic and thermal Enthalpies -965.192711 Eh
Sum of electronic and thermal Free Energies -965.277462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1321 3.4754 0.5740 4.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2731 -137.4509 -132.4154 -12.1983 3.1275 -4.4992

JOB |

Energies

Energy Value Units
SCF Done: -965.626023026 Eh

Energy Value Units
HF -965.626023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1321 3.4754 0.5740 4.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2730 -137.4508 -132.4154 -12.1983 3.1275 -4.4992

JOB |

Energies

Energy Value Units
SCF Done: -965.626023026 Eh

Energy Value Units
HF -965.626023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1321 3.4754 0.5740 4.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2730 -137.4508 -132.4154 -12.1983 3.1275 -4.4992

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.690251570 Eh

Energy Value Units
HF -965.6902516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0713 3.4636 0.5758 4.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8720 -137.3305 -132.2843 -12.1464 3.0913 -4.4919

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