GENERAL INFO

Title: Cyhalothrin_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452452
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H19ClF3NO3
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: -1928.47590989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6788 3.7548 -1.6935 4.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0874 -186.6848 -195.5415 -0.7187 -9.9037 12.7845

JOB |

Energies

Energy Value Units
SCF Done: -1928.47590989 Eh
Zero-point correction 0.372676 Eh
Thermal correction to Energy 0.401486 Eh
Thermal correction to Enthalpy 0.402430 Eh
Thermal correction to Gibbs Free Energy 0.307280 Eh
Sum of electronic and zero-point Energies -1928.103234 Eh
Sum of electronic and thermal Energies -1928.074424 Eh
Sum of electronic and thermal Enthalpies -1928.073480 Eh
Sum of electronic and thermal Free Energies -1928.168630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6788 3.7548 -1.6935 4.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0874 -186.6848 -195.5415 -0.7187 -9.9037 12.7845

JOB |

Energies

Energy Value Units
SCF Done: -1928.47590989 Eh

Energy Value Units
HF -1928.4759099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6788 3.7548 -1.6935 4.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0874 -186.6848 -195.5415 -0.7187 -9.9037 12.7845

JOB |

Energies

Energy Value Units
SCF Done: -1928.47590989 Eh

Energy Value Units
HF -1928.4759099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6788 3.7548 -1.6935 4.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0874 -186.6848 -195.5415 -0.7187 -9.9037 12.7845

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1928.58285122 Eh

Energy Value Units
HF -1928.5828512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5340 3.7931 -1.6944 4.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.8478 -186.5067 -194.9450 -0.0973 -10.1001 12.5766

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