GENERAL INFO

Title: Empenthrin-EZ_CONF50_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452615
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: -852.201553901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2889 -0.8658 2.6641 2.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1580 -118.0995 -123.9501 0.0430 -1.0313 0.7937

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Energies

Energy Value Units
SCF Done: -852.201553901 Eh
Zero-point correction 0.393772 Eh
Thermal correction to Energy 0.417986 Eh
Thermal correction to Enthalpy 0.418930 Eh
Thermal correction to Gibbs Free Energy 0.337442 Eh
Sum of electronic and zero-point Energies -851.807782 Eh
Sum of electronic and thermal Energies -851.783568 Eh
Sum of electronic and thermal Enthalpies -851.782624 Eh
Sum of electronic and thermal Free Energies -851.864112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2889 -0.8658 2.6641 2.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1579 -118.0995 -123.9501 0.0429 -1.0313 0.7937

JOB |

Energies

Energy Value Units
SCF Done: -852.201553901 Eh

Energy Value Units
HF -852.2015539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2889 -0.8658 2.6641 2.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1580 -118.0995 -123.9501 0.0430 -1.0313 0.7937

JOB |

Energies

Energy Value Units
SCF Done: -852.201553901 Eh

Energy Value Units
HF -852.2015539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2889 -0.8658 2.6641 2.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1580 -118.0995 -123.9501 0.0430 -1.0313 0.7937

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -852.257530214 Eh

Energy Value Units
HF -852.2575302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2917 -0.8149 2.6857 2.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3540 -117.9509 -123.8902 0.0273 -1.1135 0.8176

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