GENERAL INFO

Title: Flucycloxuron_Z_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344323
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: -2014.96932371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1813 -0.3476 2.4074 5.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9449 -203.6139 -206.4329 -31.2306 3.8693 1.7668

JOB |

Energies

Energy Value Units
SCF Done: -2014.96932371 Eh
Zero-point correction 0.406093 Eh
Thermal correction to Energy 0.436124 Eh
Thermal correction to Enthalpy 0.437068 Eh
Thermal correction to Gibbs Free Energy 0.336742 Eh
Sum of electronic and zero-point Energies -2014.563230 Eh
Sum of electronic and thermal Energies -2014.533200 Eh
Sum of electronic and thermal Enthalpies -2014.532255 Eh
Sum of electronic and thermal Free Energies -2014.632581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1813 -0.3476 2.4074 5.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9449 -203.6139 -206.4329 -31.2306 3.8693 1.7668

JOB |

Energies

Energy Value Units
SCF Done: -2014.96932371 Eh

Energy Value Units
HF -2014.9693237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1813 -0.3476 2.4074 5.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9449 -203.6139 -206.4329 -31.2306 3.8693 1.7668

JOB |

Energies

Energy Value Units
SCF Done: -2014.96932371 Eh

Energy Value Units
HF -2014.9693237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1813 -0.3476 2.4074 5.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9449 -203.6139 -206.4329 -31.2306 3.8693 1.7668

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2015.08260276 Eh

Energy Value Units
HF -2015.0826028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0505 -0.3988 2.4017 5.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2064 -202.9674 -205.7308 -30.4881 3.8527 1.8186

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