GENERAL INFO

Title: Halfenprox_CONF61_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452719
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: -3928.31942917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5730 1.3979 1.8254 5.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5326 -186.5232 -185.5441 1.6842 0.4354 -1.9581

JOB |

Energies

Energy Value Units
SCF Done: -3928.31942917 Eh
Zero-point correction 0.417493 Eh
Thermal correction to Energy 0.444664 Eh
Thermal correction to Enthalpy 0.445609 Eh
Thermal correction to Gibbs Free Energy 0.357053 Eh
Sum of electronic and zero-point Energies -3927.901937 Eh
Sum of electronic and thermal Energies -3927.874765 Eh
Sum of electronic and thermal Enthalpies -3927.873821 Eh
Sum of electronic and thermal Free Energies -3927.962376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5730 1.3979 1.8254 5.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5326 -186.5232 -185.5441 1.6842 0.4354 -1.9581

JOB |

Energies

Energy Value Units
SCF Done: -3928.31942917 Eh

Energy Value Units
HF -3928.3194292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5730 1.3979 1.8254 5.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5326 -186.5232 -185.5441 1.6842 0.4354 -1.9581

JOB |

Energies

Energy Value Units
SCF Done: -3928.31942917 Eh

Energy Value Units
HF -3928.3194292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5730 1.3979 1.8254 5.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5326 -186.5232 -185.5441 1.6842 0.4354 -1.9581

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3928.41730715 Eh

Energy Value Units
HF -3928.4173072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4114 1.2703 1.6737 4.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8287 -186.1475 -184.9872 2.1492 0.3755 -1.6520

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