GENERAL INFO

Title: Cyphenothrin_RS_CONF52_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452569
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1285.61141419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4273 2.4694 -4.7453 5.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1196 -163.5285 -187.6928 2.9446 16.0821 -8.8820

JOB |

Energies

Energy Value Units
SCF Done: -1285.61141419 Eh
Zero-point correction 0.436782 Eh
Thermal correction to Energy 0.464419 Eh
Thermal correction to Enthalpy 0.465363 Eh
Thermal correction to Gibbs Free Energy 0.377317 Eh
Sum of electronic and zero-point Energies -1285.174632 Eh
Sum of electronic and thermal Energies -1285.146996 Eh
Sum of electronic and thermal Enthalpies -1285.146051 Eh
Sum of electronic and thermal Free Energies -1285.234098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4273 2.4694 -4.7453 5.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1196 -163.5285 -187.6928 2.9446 16.0821 -8.8820

JOB |

Energies

Energy Value Units
SCF Done: -1285.61141419 Eh

Energy Value Units
HF -1285.6114142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4273 2.4694 -4.7453 5.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1196 -163.5285 -187.6928 2.9446 16.0821 -8.8820

JOB |

Energies

Energy Value Units
SCF Done: -1285.61141419 Eh

Energy Value Units
HF -1285.6114142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4273 2.4694 -4.7453 5.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1196 -163.5285 -187.6928 2.9446 16.0821 -8.8820

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1285.69935989 Eh

Energy Value Units
HF -1285.6993599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5044 2.3573 -4.9259 5.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6879 -163.3426 -187.4764 3.2304 15.6884 -8.8690

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