GENERAL INFO

Title: Etofenprox_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452646
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: -1195.56876161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5662 2.1448 4.9646 5.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8578 -164.6543 -164.1004 -8.2040 0.4279 0.7740

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Energies

Energy Value Units
SCF Done: -1195.56876161 Eh
Zero-point correction 0.471359 Eh
Thermal correction to Energy 0.497217 Eh
Thermal correction to Enthalpy 0.498162 Eh
Thermal correction to Gibbs Free Energy 0.414963 Eh
Sum of electronic and zero-point Energies -1195.097402 Eh
Sum of electronic and thermal Energies -1195.071544 Eh
Sum of electronic and thermal Enthalpies -1195.070600 Eh
Sum of electronic and thermal Free Energies -1195.153798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5662 2.1448 4.9646 5.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8578 -164.6543 -164.1004 -8.2040 0.4279 0.7740

JOB |

Energies

Energy Value Units
SCF Done: -1195.56876161 Eh

Energy Value Units
HF -1195.5687616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5662 2.1448 4.9646 5.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8578 -164.6543 -164.1004 -8.2040 0.4279 0.7740

JOB |

Energies

Energy Value Units
SCF Done: -1195.56876161 Eh

Energy Value Units
HF -1195.5687616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5662 2.1448 4.9646 5.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8578 -164.6543 -164.1004 -8.2040 0.4279 0.7740

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1195.65012267 Eh

Energy Value Units
HF -1195.6501227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5857 2.0000 4.6896 5.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4439 -164.6082 -163.8466 -7.9690 0.3475 0.7442

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