GENERAL INFO

Title: Halfenprox_CONF133_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452716
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C24H23BrF2O3
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: -3928.31972506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5358 -0.1294 0.1098 4.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7353 -186.9691 -183.1955 -5.4724 -7.9631 -3.3282

JOB |

Energies

Energy Value Units
SCF Done: -3928.31972506 Eh
Zero-point correction 0.417354 Eh
Thermal correction to Energy 0.444600 Eh
Thermal correction to Enthalpy 0.445544 Eh
Thermal correction to Gibbs Free Energy 0.357321 Eh
Sum of electronic and zero-point Energies -3927.902371 Eh
Sum of electronic and thermal Energies -3927.875125 Eh
Sum of electronic and thermal Enthalpies -3927.874181 Eh
Sum of electronic and thermal Free Energies -3927.962404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5358 -0.1294 0.1098 4.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7353 -186.9692 -183.1955 -5.4724 -7.9631 -3.3282

JOB |

Energies

Energy Value Units
SCF Done: -3928.31972506 Eh

Energy Value Units
HF -3928.3197251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5358 -0.1294 0.1098 4.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7353 -186.9691 -183.1955 -5.4724 -7.9631 -3.3282

JOB |

Energies

Energy Value Units
SCF Done: -3928.31972506 Eh

Energy Value Units
HF -3928.3197251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5358 -0.1294 0.1098 4.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7353 -186.9691 -183.1955 -5.4724 -7.9631 -3.3282

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3928.41788800 Eh

Energy Value Units
HF -3928.417888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2628 -0.1787 0.1576 4.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1253 -186.4366 -183.1099 -5.1504 -7.5382 -3.0893

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