GENERAL INFO

Title: Cyphenothrin_RS_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452566
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: -1285.61850987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2831 -1.5371 -0.4185 1.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9702 -205.1123 -167.8646 -1.9254 -1.4369 21.7661

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Energies

Energy Value Units
SCF Done: -1285.61850987 Eh
Zero-point correction 0.436860 Eh
Thermal correction to Energy 0.464396 Eh
Thermal correction to Enthalpy 0.465340 Eh
Thermal correction to Gibbs Free Energy 0.378199 Eh
Sum of electronic and zero-point Energies -1285.181650 Eh
Sum of electronic and thermal Energies -1285.154114 Eh
Sum of electronic and thermal Enthalpies -1285.153170 Eh
Sum of electronic and thermal Free Energies -1285.240311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2831 -1.5371 -0.4185 1.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9702 -205.1123 -167.8646 -1.9254 -1.4369 21.7661

JOB |

Energies

Energy Value Units
SCF Done: -1285.61850987 Eh

Energy Value Units
HF -1285.6185099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2831 -1.5371 -0.4185 1.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9702 -205.1123 -167.8646 -1.9254 -1.4369 21.7661

JOB |

Energies

Energy Value Units
SCF Done: -1285.61850987 Eh

Energy Value Units
HF -1285.6185099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2831 -1.5371 -0.4185 1.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9702 -205.1123 -167.8646 -1.9254 -1.4369 21.7661

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1285.70693490 Eh

Energy Value Units
HF -1285.7069349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2223 -1.6505 -0.2574 1.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5542 -204.7209 -167.7244 -1.8111 -1.1834 21.2404

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