GENERAL INFO

Title: Cyphenothrin_RR_CONF50_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452544
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
-1.2218 -4.4952 -0.5642 4.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5656 -186.6467 -164.5477 5.5736 0.5701 -0.1582

JOB |

Energies

Energy Value Units
SCF Done: -1210.36179317 Eh
Zero-point correction 0.432328 Eh
Thermal correction to Energy 0.459724 Eh
Thermal correction to Enthalpy 0.460668 Eh
Thermal correction to Gibbs Free Energy 0.370448 Eh
Sum of electronic and zero-point Energies -1209.929465 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 -1209.991345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2218 -4.4952 -0.5642 4.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5656 -186.6467 -164.5477 5.5736 0.5701 -0.1581

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
-1.2218 -4.4952 -0.5642 4.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5656 -186.6468 -164.5477 5.5736 0.5701 -0.1581

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
-1.2218 -4.4952 -0.5642 4.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5656 -186.6468 -164.5477 5.5736 0.5701 -0.1581

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1210.44663360 Eh

Energy Value Units
HF -1210.4466336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1832 -4.5196 -0.6264 4.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2423 -186.7768 -164.2758 5.0188 0.4239 -0.2605

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