GENERAL INFO

Title: Flucycloxuron_Z_CONF573_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344320
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: -2014.96803011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0829 1.9316 0.4142 7.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0257 -199.0145 -209.1893 -4.6751 0.3956 2.0868

JOB |

Energies

Energy Value Units
SCF Done: -2014.96803011 Eh
Zero-point correction 0.405918 Eh
Thermal correction to Energy 0.436096 Eh
Thermal correction to Enthalpy 0.437040 Eh
Thermal correction to Gibbs Free Energy 0.336471 Eh
Sum of electronic and zero-point Energies -2014.562112 Eh
Sum of electronic and thermal Energies -2014.531934 Eh
Sum of electronic and thermal Enthalpies -2014.530990 Eh
Sum of electronic and thermal Free Energies -2014.631560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0829 1.9316 0.4142 7.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0257 -199.0145 -209.1893 -4.6751 0.3956 2.0868

JOB |

Energies

Energy Value Units
SCF Done: -2014.96803011 Eh

Energy Value Units
HF -2014.9680301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0829 1.9316 0.4142 7.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0257 -199.0145 -209.1893 -4.6751 0.3956 2.0868

JOB |

Energies

Energy Value Units
SCF Done: -2014.96803011 Eh

Energy Value Units
HF -2014.9680301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0829 1.9316 0.4142 7.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0257 -199.0145 -209.1893 -4.6751 0.3956 2.0868

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2015.08123941 Eh

Energy Value Units
HF -2015.0812394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9855 1.9084 0.4024 7.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7960 -198.3532 -208.4145 -4.2069 0.6562 2.1145

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