GENERAL INFO

Title: Flufenoxuron_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344298
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H11ClF6N2O3
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2201.90201090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8266 3.4227 -1.6285 6.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8112 -207.3959 -193.1489 -18.9863 -23.2305 7.4442

JOB |

Energies

Energy Value Units
SCF Done: -2201.90201090 Eh
Zero-point correction 0.288166 Eh
Thermal correction to Energy 0.315377 Eh
Thermal correction to Enthalpy 0.316321 Eh
Thermal correction to Gibbs Free Energy 0.226708 Eh
Sum of electronic and zero-point Energies -2201.613845 Eh
Sum of electronic and thermal Energies -2201.586634 Eh
Sum of electronic and thermal Enthalpies -2201.585690 Eh
Sum of electronic and thermal Free Energies -2201.675303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8266 3.4227 -1.6285 6.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8112 -207.3959 -193.1489 -18.9863 -23.2306 7.4442

JOB |

Energies

Energy Value Units
SCF Done: -2201.90201090 Eh

Energy Value Units
HF -2201.9020109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8266 3.4227 -1.6285 6.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8112 -207.3959 -193.1489 -18.9863 -23.2305 7.4442

JOB |

Energies

Energy Value Units
SCF Done: -2201.90201090 Eh

Energy Value Units
HF -2201.9020109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8266 3.4227 -1.6285 6.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8112 -207.3959 -193.1489 -18.9863 -23.2305 7.4442

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2202.02474441 Eh

Energy Value Units
HF -2202.0247444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6760 3.2632 -1.6852 6.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8761 -205.5138 -192.4304 -18.4655 -22.7520 7.5300

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