GENERAL INFO

Title: Allethrin_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452274
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: -965.626152758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4778 2.3822 0.3432 4.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8974 -137.6975 -135.7747 14.3540 -6.0055 5.0682

JOB |

Energies

Energy Value Units
SCF Done: -965.626152758 Eh
Zero-point correction 0.407603 Eh
Thermal correction to Energy 0.432435 Eh
Thermal correction to Enthalpy 0.433379 Eh
Thermal correction to Gibbs Free Energy 0.347842 Eh
Sum of electronic and zero-point Energies -965.218550 Eh
Sum of electronic and thermal Energies -965.193717 Eh
Sum of electronic and thermal Enthalpies -965.192773 Eh
Sum of electronic and thermal Free Energies -965.278311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4779 2.3822 0.3432 4.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8974 -137.6975 -135.7747 14.3540 -6.0055 5.0682

JOB |

Energies

Energy Value Units
SCF Done: -965.626152758 Eh

Energy Value Units
HF -965.6261528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4779 2.3822 0.3432 4.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8974 -137.6975 -135.7747 14.3540 -6.0055 5.0682

JOB |

Energies

Energy Value Units
SCF Done: -965.626152758 Eh

Energy Value Units
HF -965.6261528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4778 2.3822 0.3432 4.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8974 -137.6975 -135.7747 14.3540 -6.0055 5.0682

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.690466890 Eh

Energy Value Units
HF -965.6904669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4396 2.3451 0.3730 4.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6721 -137.5402 -135.5239 14.1402 -5.7690 4.9902

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