GENERAL INFO

Title: Etofenprox_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452645
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

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Energies

Energy Value Units
SCF Done: -1195.56830092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2560 0.8862 -3.1207 3.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4971 -162.1580 -154.5839 0.9421 -9.0907 6.3083

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Energies

Energy Value Units
SCF Done: -1195.56830092 Eh
Zero-point correction 0.471319 Eh
Thermal correction to Energy 0.497209 Eh
Thermal correction to Enthalpy 0.498153 Eh
Thermal correction to Gibbs Free Energy 0.414756 Eh
Sum of electronic and zero-point Energies -1195.096982 Eh
Sum of electronic and thermal Energies -1195.071092 Eh
Sum of electronic and thermal Enthalpies -1195.070147 Eh
Sum of electronic and thermal Free Energies -1195.153545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2560 0.8862 -3.1207 3.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4971 -162.1580 -154.5839 0.9421 -9.0907 6.3083

JOB |

Energies

Energy Value Units
SCF Done: -1195.56830092 Eh

Energy Value Units
HF -1195.5683009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2560 0.8862 -3.1207 3.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4971 -162.1580 -154.5839 0.9421 -9.0907 6.3083

JOB |

Energies

Energy Value Units
SCF Done: -1195.56830092 Eh

Energy Value Units
HF -1195.5683009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2560 0.8862 -3.1207 3.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4971 -162.1580 -154.5839 0.9421 -9.0907 6.3083

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1195.64967805 Eh

Energy Value Units
HF -1195.649678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1089 0.7758 -2.9925 3.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4881 -161.9093 -154.8639 1.1454 -8.5515 6.1233

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