GENERAL INFO

Title: Allethrin_RS_CONF196_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452302
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: -965.624158993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2907 -2.3333 2.8562 3.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5369 -133.1751 -137.5013 -10.9722 -0.0020 1.1956

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Energies

Energy Value Units
SCF Done: -965.624158993 Eh
Zero-point correction 0.407694 Eh
Thermal correction to Energy 0.432214 Eh
Thermal correction to Enthalpy 0.433159 Eh
Thermal correction to Gibbs Free Energy 0.351513 Eh
Sum of electronic and zero-point Energies -965.216465 Eh
Sum of electronic and thermal Energies -965.191945 Eh
Sum of electronic and thermal Enthalpies -965.191000 Eh
Sum of electronic and thermal Free Energies -965.272646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2907 -2.3333 2.8562 3.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5369 -133.1751 -137.5013 -10.9722 -0.0020 1.1956

JOB |

Energies

Energy Value Units
SCF Done: -965.624158993 Eh

Energy Value Units
HF -965.624159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2907 -2.3333 2.8562 3.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5369 -133.1751 -137.5013 -10.9722 -0.0020 1.1956

JOB |

Energies

Energy Value Units
SCF Done: -965.624158993 Eh

Energy Value Units
HF -965.624159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2907 -2.3333 2.8562 3.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5369 -133.1751 -137.5013 -10.9722 -0.0020 1.1956

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -965.688244099 Eh

Energy Value Units
HF -965.6882441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2507 -2.3136 2.8448 3.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2494 -132.9351 -137.3633 -10.8843 -0.0440 1.1628

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