GENERAL INFO

Title: Allethrin_RS_CONF86_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452306
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: -965.624260639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0679 2.5114 0.5627 4.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7733 -135.7839 -135.6637 11.5234 14.5997 -3.6246

JOB |

Energies

Energy Value Units
SCF Done: -965.624260639 Eh
Zero-point correction 0.407829 Eh
Thermal correction to Energy 0.432430 Eh
Thermal correction to Enthalpy 0.433375 Eh
Thermal correction to Gibbs Free Energy 0.350647 Eh
Sum of electronic and zero-point Energies -965.216431 Eh
Sum of electronic and thermal Energies -965.191830 Eh
Sum of electronic and thermal Enthalpies -965.190886 Eh
Sum of electronic and thermal Free Energies -965.273614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0679 2.5114 0.5627 4.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7733 -135.7839 -135.6637 11.5234 14.5997 -3.6246

JOB |

Energies

Energy Value Units
SCF Done: -965.624260639 Eh

Energy Value Units
HF -965.6242606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0679 2.5114 0.5627 4.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7733 -135.7839 -135.6637 11.5234 14.5997 -3.6246

JOB |

Energies

Energy Value Units
SCF Done: -965.624260638 Eh

Energy Value Units
HF -965.6242606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0679 2.5114 0.5627 4.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7733 -135.7839 -135.6637 11.5234 14.5997 -3.6246

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.688296346 Eh

Energy Value Units
HF -965.6882963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0185 2.4885 0.5313 3.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5594 -135.6814 -135.4173 11.3210 14.4128 -3.5494

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