GENERAL INFO

Title: Etofenprox_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452648
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C25H28O3
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: -1195.56811187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6080 1.7074 0.8837 2.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3142 -163.5558 -160.1875 -6.7426 -7.3792 10.2085

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Energies

Energy Value Units
SCF Done: -1195.56811187 Eh
Zero-point correction 0.471196 Eh
Thermal correction to Energy 0.497086 Eh
Thermal correction to Enthalpy 0.498030 Eh
Thermal correction to Gibbs Free Energy 0.414758 Eh
Sum of electronic and zero-point Energies -1195.096916 Eh
Sum of electronic and thermal Energies -1195.071026 Eh
Sum of electronic and thermal Enthalpies -1195.070082 Eh
Sum of electronic and thermal Free Energies -1195.153354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6080 1.7074 0.8837 2.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3142 -163.5558 -160.1875 -6.7426 -7.3792 10.2085

JOB |

Energies

Energy Value Units
SCF Done: -1195.56811187 Eh

Energy Value Units
HF -1195.5681119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6080 1.7074 0.8837 2.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3142 -163.5558 -160.1875 -6.7426 -7.3792 10.2085

JOB |

Energies

Energy Value Units
SCF Done: -1195.56811187 Eh

Energy Value Units
HF -1195.5681119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6080 1.7074 0.8837 2.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3142 -163.5558 -160.1875 -6.7426 -7.3792 10.2085

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1195.64953884 Eh

Energy Value Units
HF -1195.6495388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6478 1.5618 0.7986 1.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8365 -163.5761 -160.1001 -6.5534 -7.0806 9.7472

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