GENERAL INFO

Title: Cyphenothrin_RR_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452542
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

JOB |

Energies

Energy Value Units
SCF Done: -1210.36280708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9597 4.3087 0.5530 4.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4564 -185.0195 -168.0284 -5.1875 0.6384 4.0547

JOB |

Energies

Energy Value Units
SCF Done: -1210.36280708 Eh
Zero-point correction 0.432465 Eh
Thermal correction to Energy 0.459744 Eh
Thermal correction to Enthalpy 0.460688 Eh
Thermal correction to Gibbs Free Energy 0.372022 Eh
Sum of electronic and zero-point Energies -1209.930342 Eh
Sum of electronic and thermal Energies -1209.903063 Eh
Sum of electronic and thermal Enthalpies -1209.902119 Eh
Sum of electronic and thermal Free Energies -1209.990785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9597 4.3087 0.5530 4.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4564 -185.0195 -168.0284 -5.1875 0.6384 4.0547

JOB |

Energies

Energy Value Units
SCF Done: -1210.36280708 Eh

Energy Value Units
HF -1210.3628071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9597 4.3087 0.5530 4.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4564 -185.0195 -168.0284 -5.1875 0.6384 4.0547

JOB |

Energies

Energy Value Units
SCF Done: -1210.36280708 Eh

Energy Value Units
HF -1210.3628071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9597 4.3087 0.5530 4.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4564 -185.0195 -168.0284 -5.1875 0.6384 4.0547

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1210.44767051 Eh

Energy Value Units
HF -1210.4476705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9178 4.3319 0.5093 4.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1439 -185.2054 -167.6516 -4.6822 0.4669 4.0095

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