GENERAL INFO

Title: Flucycloxuron_E_CONF349_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344337
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C25H20ClF2N3O3
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: -2014.96979541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7469 -0.4635 2.3659 6.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0885 -214.0970 -197.6569 -12.1862 -3.9133 -0.9206

JOB |

Energies

Energy Value Units
SCF Done: -2014.96979541 Eh
Zero-point correction 0.406324 Eh
Thermal correction to Energy 0.436075 Eh
Thermal correction to Enthalpy 0.437019 Eh
Thermal correction to Gibbs Free Energy 0.340766 Eh
Sum of electronic and zero-point Energies -2014.563471 Eh
Sum of electronic and thermal Energies -2014.533721 Eh
Sum of electronic and thermal Enthalpies -2014.532776 Eh
Sum of electronic and thermal Free Energies -2014.629029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7469 -0.4635 2.3659 6.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0885 -214.0970 -197.6569 -12.1862 -3.9132 -0.9206

JOB |

Energies

Energy Value Units
SCF Done: -2014.96979541 Eh

Energy Value Units
HF -2014.9697954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7469 -0.4635 2.3659 6.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0884 -214.0970 -197.6569 -12.1862 -3.9133 -0.9205

JOB |

Energies

Energy Value Units
SCF Done: -2014.96979541 Eh

Energy Value Units
HF -2014.9697954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7469 -0.4635 2.3659 6.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0884 -214.0970 -197.6569 -12.1862 -3.9133 -0.9205

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2015.08289387 Eh

Energy Value Units
HF -2015.0828939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6197 -0.4751 2.3114 6.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7178 -213.5241 -196.9008 -11.7128 -3.5053 -1.0343

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