GENERAL INFO

Title: Bioallethrin_S_CONF189_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452377
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: -965.625545606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1871 3.5509 -0.1404 4.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5587 -139.2992 -134.3768 -12.3985 9.8943 -2.5859

JOB |

Energies

Energy Value Units
SCF Done: -965.625545605 Eh
Zero-point correction 0.407223 Eh
Thermal correction to Energy 0.432081 Eh
Thermal correction to Enthalpy 0.433025 Eh
Thermal correction to Gibbs Free Energy 0.348847 Eh
Sum of electronic and zero-point Energies -965.218323 Eh
Sum of electronic and thermal Energies -965.193465 Eh
Sum of electronic and thermal Enthalpies -965.192521 Eh
Sum of electronic and thermal Free Energies -965.276698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1871 3.5509 -0.1404 4.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5587 -139.2992 -134.3768 -12.3985 9.8943 -2.5859

JOB |

Energies

Energy Value Units
SCF Done: -965.625545606 Eh

Energy Value Units
HF -965.6255456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1871 3.5509 -0.1404 4.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5586 -139.2992 -134.3768 -12.3985 9.8943 -2.5859

JOB |

Energies

Energy Value Units
SCF Done: -965.625545606 Eh

Energy Value Units
HF -965.6255456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1871 3.5509 -0.1404 4.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5586 -139.2992 -134.3768 -12.3985 9.8943 -2.5859

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.689538091 Eh

Energy Value Units
HF -965.6895381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1311 3.5453 -0.1373 4.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2377 -139.1838 -134.1612 -12.2773 9.7485 -2.5321

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