GENERAL INFO

Title: Halfenprox_CONF313_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452717
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: -3928.31879198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5337 0.8439 2.3930 5.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9154 -188.1343 -185.2179 3.0675 -1.9249 -1.0295

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Energies

Energy Value Units
SCF Done: -3928.31879198 Eh
Zero-point correction 0.417388 Eh
Thermal correction to Energy 0.444614 Eh
Thermal correction to Enthalpy 0.445558 Eh
Thermal correction to Gibbs Free Energy 0.355761 Eh
Sum of electronic and zero-point Energies -3927.901404 Eh
Sum of electronic and thermal Energies -3927.874178 Eh
Sum of electronic and thermal Enthalpies -3927.873234 Eh
Sum of electronic and thermal Free Energies -3927.963031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5337 0.8439 2.3930 5.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9154 -188.1343 -185.2179 3.0675 -1.9249 -1.0295

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Energies

Energy Value Units
SCF Done: -3928.31879199 Eh

Energy Value Units
HF -3928.318792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5337 0.8439 2.3930 5.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9154 -188.1343 -185.2179 3.0675 -1.9249 -1.0295

JOB |

Energies

Energy Value Units
SCF Done: -3928.31879198 Eh

Energy Value Units
HF -3928.318792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5337 0.8439 2.3930 5.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9154 -188.1343 -185.2179 3.0675 -1.9249 -1.0295

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3928.41675594 Eh

Energy Value Units
HF -3928.4167559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3735 0.7961 2.1514 4.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1654 -187.4762 -184.7828 3.1539 -1.5171 -0.9004

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