GENERAL INFO

Title: Empenthrin-EZ_CONF94_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452619
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C18H26O2
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -852.201085601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3481 -0.4621 2.2445 2.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2057 -118.4671 -121.9861 0.0999 -0.9170 -0.3005

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Energies

Energy Value Units
SCF Done: -852.201085601 Eh
Zero-point correction 0.393747 Eh
Thermal correction to Energy 0.417971 Eh
Thermal correction to Enthalpy 0.418915 Eh
Thermal correction to Gibbs Free Energy 0.337228 Eh
Sum of electronic and zero-point Energies -851.807339 Eh
Sum of electronic and thermal Energies -851.783115 Eh
Sum of electronic and thermal Enthalpies -851.782170 Eh
Sum of electronic and thermal Free Energies -851.863858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3481 -0.4621 2.2445 2.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2056 -118.4671 -121.9861 0.0999 -0.9170 -0.3005

JOB |

Energies

Energy Value Units
SCF Done: -852.201085601 Eh

Energy Value Units
HF -852.2010856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3481 -0.4621 2.2445 2.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2056 -118.4671 -121.9861 0.0999 -0.9170 -0.3005

JOB |

Energies

Energy Value Units
SCF Done: -852.201085601 Eh

Energy Value Units
HF -852.2010856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3481 -0.4621 2.2445 2.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2057 -118.4671 -121.9861 0.0999 -0.9170 -0.3005

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -852.257025545 Eh

Energy Value Units
HF -852.2570255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3694 -0.4287 2.2802 2.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5710 -118.3024 -121.9355 0.0681 -1.0227 -0.2419

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