GENERAL INFO

Title: fluometuron_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403149
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H11F3N2O
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: -872.251736135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8448 4.9782 -0.0824 7.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3071 -89.4802 -96.8766 -0.4245 0.0170 0.3723

JOB |

Energies

Energy Value Units
SCF Done: -872.251736135 Eh
Zero-point correction 0.203958 Eh
Thermal correction to Energy 0.219641 Eh
Thermal correction to Enthalpy 0.220585 Eh
Thermal correction to Gibbs Free Energy 0.157396 Eh
Sum of electronic and zero-point Energies -872.047778 Eh
Sum of electronic and thermal Energies -872.032096 Eh
Sum of electronic and thermal Enthalpies -872.031151 Eh
Sum of electronic and thermal Free Energies -872.094340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8448 4.9782 -0.0824 7.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3071 -89.4802 -96.8766 -0.4245 0.0170 0.3723

JOB |

Energies

Energy Value Units
SCF Done: -872.251736135 Eh

Energy Value Units
HF -872.2517361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8448 4.9782 -0.0824 7.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3071 -89.4802 -96.8766 -0.4245 0.0170 0.3723

JOB |

Energies

Energy Value Units
SCF Done: -872.251736135 Eh

Energy Value Units
HF -872.2517361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8448 4.9782 -0.0824 7.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3071 -89.4802 -96.8766 -0.4245 0.0170 0.3723

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -872.310972768 Eh

Energy Value Units
HF -872.3109728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6903 4.7756 -0.0911 7.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2872 -89.4497 -96.2186 -0.3092 -0.0082 0.3693

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