GENERAL INFO

Title: Halfenprox_CONF351_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452718
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: -3928.32060022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0305 0.3099 1.3695 5.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2246 -185.2288 -186.4760 1.2787 4.3896 -0.4843

JOB |

Energies

Energy Value Units
SCF Done: -3928.32060022 Eh
Zero-point correction 0.417734 Eh
Thermal correction to Energy 0.444773 Eh
Thermal correction to Enthalpy 0.445717 Eh
Thermal correction to Gibbs Free Energy 0.358246 Eh
Sum of electronic and zero-point Energies -3927.902866 Eh
Sum of electronic and thermal Energies -3927.875827 Eh
Sum of electronic and thermal Enthalpies -3927.874883 Eh
Sum of electronic and thermal Free Energies -3927.962355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0305 0.3099 1.3695 5.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2246 -185.2288 -186.4760 1.2787 4.3896 -0.4843

JOB |

Energies

Energy Value Units
SCF Done: -3928.32060022 Eh

Energy Value Units
HF -3928.3206002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0305 0.3099 1.3695 5.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2246 -185.2288 -186.4760 1.2787 4.3896 -0.4843

JOB |

Energies

Energy Value Units
SCF Done: -3928.32060022 Eh

Energy Value Units
HF -3928.3206002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0305 0.3099 1.3695 5.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2246 -185.2288 -186.4760 1.2787 4.3896 -0.4843

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3928.41863027 Eh

Energy Value Units
HF -3928.4186303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7315 0.2408 1.3138 4.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7339 -184.8127 -186.1588 1.2243 4.2366 -0.4866

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