GENERAL INFO

Title: Prallethrin_RR_CONF65_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452857
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H24O3
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: -964.369024870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4108 3.3151 0.1493 4.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6208 -136.3815 -129.5620 -11.3320 5.5556 -2.3519

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Energies

Energy Value Units
SCF Done: -964.369024870 Eh
Zero-point correction 0.383734 Eh
Thermal correction to Energy 0.408307 Eh
Thermal correction to Enthalpy 0.409251 Eh
Thermal correction to Gibbs Free Energy 0.326243 Eh
Sum of electronic and zero-point Energies -963.985291 Eh
Sum of electronic and thermal Energies -963.960718 Eh
Sum of electronic and thermal Enthalpies -963.959774 Eh
Sum of electronic and thermal Free Energies -964.042782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4108 3.3151 0.1493 4.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6207 -136.3815 -129.5620 -11.3320 5.5556 -2.3519

JOB |

Energies

Energy Value Units
SCF Done: -964.369024870 Eh

Energy Value Units
HF -964.3690249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4108 3.3151 0.1493 4.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6208 -136.3815 -129.5620 -11.3320 5.5556 -2.3519

JOB |

Energies

Energy Value Units
SCF Done: -964.369024870 Eh

Energy Value Units
HF -964.3690249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4108 3.3151 0.1493 4.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6208 -136.3815 -129.5620 -11.3320 5.5556 -2.3519

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -964.433158819 Eh

Energy Value Units
HF -964.4331588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3599 3.2964 0.1622 4.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3238 -136.2657 -129.4101 -11.2614 5.4392 -2.3979

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