GENERAL INFO

Title: Cyphenothrin_RR_CONF54_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452545
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: -1210.36179317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2203 4.4949 -0.5649 4.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5690 -186.6437 -164.5456 5.5771 -0.5773 0.1701

JOB |

Energies

Energy Value Units
SCF Done: -1210.36179317 Eh
Zero-point correction 0.432327 Eh
Thermal correction to Energy 0.459724 Eh
Thermal correction to Enthalpy 0.460669 Eh
Thermal correction to Gibbs Free Energy 0.370439 Eh
Sum of electronic and zero-point Energies -1209.929466 Eh
Sum of electronic and thermal Energies -1209.902069 Eh
Sum of electronic and thermal Enthalpies -1209.901125 Eh
Sum of electronic and thermal Free Energies -1209.991354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2203 4.4949 -0.5649 4.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5690 -186.6437 -164.5456 5.5771 -0.5772 0.1701

JOB |

Energies

Energy Value Units
SCF Done: -1210.36179317 Eh

Energy Value Units
HF -1210.3617932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2203 4.4949 -0.5649 4.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5690 -186.6437 -164.5456 5.5771 -0.5773 0.1701

JOB |

Energies

Energy Value Units
SCF Done: -1210.36179317 Eh

Energy Value Units
HF -1210.3617932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2203 4.4949 -0.5649 4.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5690 -186.6437 -164.5456 5.5771 -0.5773 0.1701

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1210.44663348 Eh

Energy Value Units
HF -1210.4466335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1817 4.5192 -0.6271 4.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2455 -186.7739 -164.2737 5.0226 -0.4307 0.2722

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