GENERAL INFO

Title: Lambdacyhalothrin_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452774
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: -1928.47519729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9552 4.1024 -0.7530 5.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3170 -182.1831 -194.0771 -0.6273 14.5024 15.8717

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Energies

Energy Value Units
SCF Done: -1928.47519729 Eh
Zero-point correction 0.372771 Eh
Thermal correction to Energy 0.401534 Eh
Thermal correction to Enthalpy 0.402478 Eh
Thermal correction to Gibbs Free Energy 0.307334 Eh
Sum of electronic and zero-point Energies -1928.102426 Eh
Sum of electronic and thermal Energies -1928.073663 Eh
Sum of electronic and thermal Enthalpies -1928.072719 Eh
Sum of electronic and thermal Free Energies -1928.167863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9552 4.1024 -0.7530 5.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3170 -182.1831 -194.0771 -0.6273 14.5024 15.8717

JOB |

Energies

Energy Value Units
SCF Done: -1928.47519729 Eh

Energy Value Units
HF -1928.4751973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9552 4.1024 -0.7530 5.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3170 -182.1831 -194.0771 -0.6273 14.5024 15.8717

JOB |

Energies

Energy Value Units
SCF Done: -1928.47519729 Eh

Energy Value Units
HF -1928.4751973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9552 4.1024 -0.7530 5.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3170 -182.1831 -194.0771 -0.6273 14.5024 15.8717

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1928.58200822 Eh

Energy Value Units
HF -1928.5820082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8317 4.0770 -0.8541 5.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2038 -182.2571 -193.3648 -1.2586 14.3763 15.5822

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