GENERAL INFO

Title: Allethrin_RR_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452288
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: -965.634576686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0683 2.5146 0.8623 4.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4070 -134.9064 -139.2923 -12.2740 4.6765 1.4489

JOB |

Energies

Energy Value Units
SCF Done: -965.634576686 Eh
Zero-point correction 0.407165 Eh
Thermal correction to Energy 0.432022 Eh
Thermal correction to Enthalpy 0.432967 Eh
Thermal correction to Gibbs Free Energy 0.350581 Eh
Sum of electronic and zero-point Energies -965.227412 Eh
Sum of electronic and thermal Energies -965.202554 Eh
Sum of electronic and thermal Enthalpies -965.201610 Eh
Sum of electronic and thermal Free Energies -965.283995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0683 2.5146 0.8623 4.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4070 -134.9064 -139.2923 -12.2740 4.6765 1.4489

JOB |

Energies

Energy Value Units
SCF Done: -965.634576686 Eh

Energy Value Units
HF -965.6345767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0683 2.5146 0.8623 4.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4070 -134.9064 -139.2923 -12.2740 4.6765 1.4489

JOB |

Energies

Energy Value Units
SCF Done: -965.634576686 Eh

Energy Value Units
HF -965.6345767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0683 2.5146 0.8623 4.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4070 -134.9064 -139.2923 -12.2740 4.6765 1.4489

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.698850866 Eh

Energy Value Units
HF -965.6988509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0533 2.4671 0.8692 4.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4389 -134.8507 -138.8933 -12.1026 4.6141 1.4441

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