GENERAL INFO

Title: Cyphenothrin_RR_CONF583_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452555
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C24H25NO3
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: -1210.37632818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1017 5.3465 4.1303 7.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8008 -196.5478 -161.0789 3.3272 -16.1326 -17.9230

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Energies

Energy Value Units
SCF Done: -1210.37632818 Eh
Zero-point correction 0.431981 Eh
Thermal correction to Energy 0.459175 Eh
Thermal correction to Enthalpy 0.460119 Eh
Thermal correction to Gibbs Free Energy 0.372646 Eh
Sum of electronic and zero-point Energies -1209.944347 Eh
Sum of electronic and thermal Energies -1209.917153 Eh
Sum of electronic and thermal Enthalpies -1209.916209 Eh
Sum of electronic and thermal Free Energies -1210.003682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1017 5.3465 4.1303 7.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8008 -196.5478 -161.0789 3.3272 -16.1326 -17.9230

JOB |

Energies

Energy Value Units
SCF Done: -1210.37632818 Eh

Energy Value Units
HF -1210.3763282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1017 5.3465 4.1303 7.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8008 -196.5478 -161.0789 3.3272 -16.1326 -17.9230

JOB |

Energies

Energy Value Units
SCF Done: -1210.37632818 Eh

Energy Value Units
HF -1210.3763282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1017 5.3465 4.1303 7.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8008 -196.5478 -161.0789 3.3272 -16.1326 -17.9230

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1210.45914893 Eh

Energy Value Units
HF -1210.4591489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0147 5.4631 4.1578 7.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7370 -196.0302 -161.1585 2.6517 -15.9819 -17.7932

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