GENERAL INFO

Title: Cyfluthrin_beta_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452437
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: -2150.20712404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4769 3.3330 -0.6263 3.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8388 -175.9567 -194.3077 5.8219 5.1730 14.2595

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Energies

Energy Value Units
SCF Done: -2150.20712403 Eh
Zero-point correction 0.350321 Eh
Thermal correction to Energy 0.377726 Eh
Thermal correction to Enthalpy 0.378670 Eh
Thermal correction to Gibbs Free Energy 0.286625 Eh
Sum of electronic and zero-point Energies -2149.856803 Eh
Sum of electronic and thermal Energies -2149.829398 Eh
Sum of electronic and thermal Enthalpies -2149.828454 Eh
Sum of electronic and thermal Free Energies -2149.920499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4769 3.3330 -0.6263 3.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8388 -175.9567 -194.3077 5.8219 5.1730 14.2595

JOB |

Energies

Energy Value Units
SCF Done: -2150.20712403 Eh

Energy Value Units
HF -2150.207124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4769 3.3330 -0.6263 3.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8388 -175.9567 -194.3077 5.8219 5.1730 14.2595

JOB |

Energies

Energy Value Units
SCF Done: -2150.20712403 Eh

Energy Value Units
HF -2150.207124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4769 3.3330 -0.6263 3.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8388 -175.9567 -194.3077 5.8219 5.1730 14.2595

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2150.30411027 Eh

Energy Value Units
HF -2150.3041103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4137 3.3779 -0.7468 3.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7679 -176.0957 -193.6950 4.9564 5.5521 14.0136

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