GENERAL INFO

Title: Flucycloxuron_Z_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344322
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: -2014.96932725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2181 -0.5725 2.3397 5.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3604 -204.2026 -206.9778 -30.3437 2.6849 1.8810

JOB |

Energies

Energy Value Units
SCF Done: -2014.96932725 Eh
Zero-point correction 0.406106 Eh
Thermal correction to Energy 0.436130 Eh
Thermal correction to Enthalpy 0.437074 Eh
Thermal correction to Gibbs Free Energy 0.336912 Eh
Sum of electronic and zero-point Energies -2014.563221 Eh
Sum of electronic and thermal Energies -2014.533197 Eh
Sum of electronic and thermal Enthalpies -2014.532253 Eh
Sum of electronic and thermal Free Energies -2014.632415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2181 -0.5725 2.3397 5.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3604 -204.2026 -206.9778 -30.3437 2.6849 1.8810

JOB |

Energies

Energy Value Units
SCF Done: -2014.96932725 Eh

Energy Value Units
HF -2014.9693273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2181 -0.5725 2.3397 5.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3604 -204.2026 -206.9778 -30.3437 2.6849 1.8810

JOB |

Energies

Energy Value Units
SCF Done: -2014.96932725 Eh

Energy Value Units
HF -2014.9693273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2181 -0.5725 2.3397 5.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3604 -204.2026 -206.9778 -30.3437 2.6849 1.8810

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2015.08260467 Eh

Energy Value Units
HF -2015.0826047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0984 -0.6365 2.3093 5.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5484 -203.8418 -205.9592 -29.6650 2.8833 1.8304

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