GENERAL INFO

Title: Cyphenothrin_RS_CONF53_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452564
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C24H25NO4
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1285.61833546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3618 2.2684 -4.4324 4.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6535 -162.6221 -186.9640 1.7018 14.0186 -8.6065

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Energies

Energy Value Units
SCF Done: -1285.61833546 Eh
Zero-point correction 0.436723 Eh
Thermal correction to Energy 0.464416 Eh
Thermal correction to Enthalpy 0.465360 Eh
Thermal correction to Gibbs Free Energy 0.377074 Eh
Sum of electronic and zero-point Energies -1285.181613 Eh
Sum of electronic and thermal Energies -1285.153920 Eh
Sum of electronic and thermal Enthalpies -1285.152975 Eh
Sum of electronic and thermal Free Energies -1285.241261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3618 2.2684 -4.4324 4.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6535 -162.6221 -186.9640 1.7018 14.0186 -8.6065

JOB |

Energies

Energy Value Units
SCF Done: -1285.61833546 Eh

Energy Value Units
HF -1285.6183355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3618 2.2684 -4.4324 4.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6535 -162.6221 -186.9640 1.7018 14.0186 -8.6065

JOB |

Energies

Energy Value Units
SCF Done: -1285.61833546 Eh

Energy Value Units
HF -1285.6183355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3618 2.2684 -4.4324 4.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6535 -162.6221 -186.9640 1.7018 14.0186 -8.6065

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1285.70676999 Eh

Energy Value Units
HF -1285.70677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4354 2.1658 -4.5939 5.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1405 -162.4253 -186.7215 2.0185 13.6526 -8.5357

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