GENERAL INFO

Title: Cyfluthrin_beta_CONF61_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452441
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H18Cl2FNO3
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: -2150.20731698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5723 -4.8232 -0.7614 4.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0583 -188.0607 -182.4496 -12.4859 -0.6758 3.3213

JOB |

Energies

Energy Value Units
SCF Done: -2150.20731698 Eh
Zero-point correction 0.350203 Eh
Thermal correction to Energy 0.377477 Eh
Thermal correction to Enthalpy 0.378421 Eh
Thermal correction to Gibbs Free Energy 0.286298 Eh
Sum of electronic and zero-point Energies -2149.857114 Eh
Sum of electronic and thermal Energies -2149.829840 Eh
Sum of electronic and thermal Enthalpies -2149.828896 Eh
Sum of electronic and thermal Free Energies -2149.921019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5723 -4.8232 -0.7614 4.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0583 -188.0607 -182.4496 -12.4859 -0.6758 3.3213

JOB |

Energies

Energy Value Units
SCF Done: -2150.20731698 Eh

Energy Value Units
HF -2150.207317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5723 -4.8232 -0.7614 4.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0583 -188.0607 -182.4496 -12.4859 -0.6758 3.3213

JOB |

Energies

Energy Value Units
SCF Done: -2150.20731698 Eh

Energy Value Units
HF -2150.207317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5723 -4.8232 -0.7614 4.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0583 -188.0607 -182.4496 -12.4859 -0.6758 3.3213

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2150.30408960 Eh

Energy Value Units
HF -2150.3040896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6668 -4.8169 -0.7107 4.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7796 -188.5370 -181.8848 -11.9010 -0.7003 3.3370

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