GENERAL INFO

Title: Cyfluthrin_beta_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452438
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: -2150.20874962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7761 -1.5545 -2.7393 4.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9935 -185.0103 -195.2537 -3.2675 4.7535 10.2464

JOB |

Energies

Energy Value Units
SCF Done: -2150.20874962 Eh
Zero-point correction 0.350226 Eh
Thermal correction to Energy 0.377554 Eh
Thermal correction to Enthalpy 0.378498 Eh
Thermal correction to Gibbs Free Energy 0.288228 Eh
Sum of electronic and zero-point Energies -2149.858523 Eh
Sum of electronic and thermal Energies -2149.831196 Eh
Sum of electronic and thermal Enthalpies -2149.830251 Eh
Sum of electronic and thermal Free Energies -2149.920521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7761 -1.5545 -2.7393 4.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9935 -185.0103 -195.2537 -3.2675 4.7535 10.2464

JOB |

Energies

Energy Value Units
SCF Done: -2150.20874962 Eh

Energy Value Units
HF -2150.2087496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7761 -1.5545 -2.7393 4.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9935 -185.0103 -195.2537 -3.2675 4.7535 10.2464

JOB |

Energies

Energy Value Units
SCF Done: -2150.20874962 Eh

Energy Value Units
HF -2150.2087496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7761 -1.5545 -2.7393 4.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9935 -185.0103 -195.2537 -3.2675 4.7535 10.2464

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2150.30528332 Eh

Energy Value Units
HF -2150.3052833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7244 -1.3593 -2.6721 4.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4670 -184.3990 -194.7104 -4.1065 4.8706 10.2350

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