GENERAL INFO

Title: Cyphenothrin_RS_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452567
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: -1285.61401355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7134 -1.4774 -6.3458 6.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3209 -180.9830 -175.0041 17.4630 8.0988 -11.0691

JOB |

Energies

Energy Value Units
SCF Done: -1285.61401355 Eh
Zero-point correction 0.437276 Eh
Thermal correction to Energy 0.464744 Eh
Thermal correction to Enthalpy 0.465688 Eh
Thermal correction to Gibbs Free Energy 0.379035 Eh
Sum of electronic and zero-point Energies -1285.176737 Eh
Sum of electronic and thermal Energies -1285.149270 Eh
Sum of electronic and thermal Enthalpies -1285.148326 Eh
Sum of electronic and thermal Free Energies -1285.234979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7134 -1.4774 -6.3458 6.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3209 -180.9830 -175.0041 17.4630 8.0988 -11.0691

JOB |

Energies

Energy Value Units
SCF Done: -1285.61401355 Eh

Energy Value Units
HF -1285.6140135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7134 -1.4774 -6.3458 6.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3209 -180.9830 -175.0041 17.4630 8.0988 -11.0691

JOB |

Energies

Energy Value Units
SCF Done: -1285.61401355 Eh

Energy Value Units
HF -1285.6140135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7134 -1.4774 -6.3458 6.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3209 -180.9830 -175.0041 17.4630 8.0988 -11.0691

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1285.70197255 Eh

Energy Value Units
HF -1285.7019725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8427 -1.6428 -6.3220 6.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4480 -180.9633 -174.9044 17.3728 8.0134 -11.2057

Report data Creative Commons License
This HTML file Creative Commons License