GENERAL INFO

Title: Empenthrin-EZ_CONF60_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452618
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: -852.201553876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2896 -0.8651 2.6635 2.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1543 -118.1004 -123.9472 0.0438 -1.0312 0.7901

JOB |

Energies

Energy Value Units
SCF Done: -852.201553876 Eh
Zero-point correction 0.393774 Eh
Thermal correction to Energy 0.417986 Eh
Thermal correction to Enthalpy 0.418930 Eh
Thermal correction to Gibbs Free Energy 0.337464 Eh
Sum of electronic and zero-point Energies -851.807780 Eh
Sum of electronic and thermal Energies -851.783568 Eh
Sum of electronic and thermal Enthalpies -851.782623 Eh
Sum of electronic and thermal Free Energies -851.864090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2896 -0.8651 2.6635 2.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1543 -118.1004 -123.9472 0.0438 -1.0312 0.7901

JOB |

Energies

Energy Value Units
SCF Done: -852.201553876 Eh

Energy Value Units
HF -852.2015539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2895 -0.8651 2.6635 2.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1543 -118.1004 -123.9472 0.0438 -1.0312 0.7901

JOB |

Energies

Energy Value Units
SCF Done: -852.201553876 Eh

Energy Value Units
HF -852.2015539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2895 -0.8651 2.6635 2.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1543 -118.1004 -123.9472 0.0438 -1.0312 0.7901

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -852.257529908 Eh

Energy Value Units
HF -852.2575299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2924 -0.8142 2.6852 2.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3502 -117.9518 -123.8873 0.0281 -1.1135 0.8140

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