GENERAL INFO

Title: Allethrin_RS_CONF209_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452305
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: -965.624810983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0128 -2.6723 2.3568 3.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0691 -136.3382 -136.6436 -10.1400 -1.6455 1.9548

JOB |

Energies

Energy Value Units
SCF Done: -965.624810983 Eh
Zero-point correction 0.407941 Eh
Thermal correction to Energy 0.432265 Eh
Thermal correction to Enthalpy 0.433210 Eh
Thermal correction to Gibbs Free Energy 0.353594 Eh
Sum of electronic and zero-point Energies -965.216870 Eh
Sum of electronic and thermal Energies -965.192545 Eh
Sum of electronic and thermal Enthalpies -965.191601 Eh
Sum of electronic and thermal Free Energies -965.271217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0128 -2.6723 2.3568 3.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0691 -136.3382 -136.6436 -10.1400 -1.6455 1.9548

JOB |

Energies

Energy Value Units
SCF Done: -965.624810983 Eh

Energy Value Units
HF -965.624811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0128 -2.6723 2.3568 3.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0691 -136.3382 -136.6436 -10.1400 -1.6455 1.9548

JOB |

Energies

Energy Value Units
SCF Done: -965.624810983 Eh

Energy Value Units
HF -965.624811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0128 -2.6723 2.3568 3.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0691 -136.3382 -136.6436 -10.1400 -1.6455 1.9548

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.688761572 Eh

Energy Value Units
HF -965.6887616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0377 -2.6515 2.3581 3.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9581 -136.0033 -136.5322 -10.1062 -1.6542 1.9285

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