GENERAL INFO

Title: Allethrin_CONF58_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452275
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: -965.626542203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1460 2.4822 -0.5101 4.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7505 -136.7067 -137.1875 13.9433 -11.1335 3.1729

JOB |

Energies

Energy Value Units
SCF Done: -965.626542203 Eh
Zero-point correction 0.407733 Eh
Thermal correction to Energy 0.432372 Eh
Thermal correction to Enthalpy 0.433316 Eh
Thermal correction to Gibbs Free Energy 0.350454 Eh
Sum of electronic and zero-point Energies -965.218809 Eh
Sum of electronic and thermal Energies -965.194171 Eh
Sum of electronic and thermal Enthalpies -965.193226 Eh
Sum of electronic and thermal Free Energies -965.276088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1460 2.4822 -0.5101 4.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7505 -136.7067 -137.1875 13.9433 -11.1335 3.1729

JOB |

Energies

Energy Value Units
SCF Done: -965.626542203 Eh

Energy Value Units
HF -965.6265422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1460 2.4822 -0.5101 4.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7505 -136.7067 -137.1875 13.9433 -11.1335 3.1729

JOB |

Energies

Energy Value Units
SCF Done: -965.626542203 Eh

Energy Value Units
HF -965.6265422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1460 2.4822 -0.5101 4.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7505 -136.7067 -137.1875 13.9433 -11.1335 3.1729

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -965.690745480 Eh

Energy Value Units
HF -965.6907455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1068 2.4509 -0.4871 3.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5492 -136.5663 -136.9411 13.7291 -10.9413 3.1044

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