GENERAL INFO

Title: fluometuron_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403150
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: -872.252459591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8146 -2.5513 -0.1135 4.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1759 -88.0991 -96.8816 -18.5084 0.5469 0.0283

JOB |

Energies

Energy Value Units
SCF Done: -872.252459591 Eh
Zero-point correction 0.204041 Eh
Thermal correction to Energy 0.219728 Eh
Thermal correction to Enthalpy 0.220672 Eh
Thermal correction to Gibbs Free Energy 0.157329 Eh
Sum of electronic and zero-point Energies -872.048419 Eh
Sum of electronic and thermal Energies -872.032732 Eh
Sum of electronic and thermal Enthalpies -872.031788 Eh
Sum of electronic and thermal Free Energies -872.095131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8146 -2.5513 -0.1135 4.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1759 -88.0991 -96.8816 -18.5084 0.5469 0.0283

JOB |

Energies

Energy Value Units
SCF Done: -872.252459591 Eh

Energy Value Units
HF -872.2524596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8146 -2.5513 -0.1135 4.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1759 -88.0991 -96.8816 -18.5084 0.5469 0.0283

JOB |

Energies

Energy Value Units
SCF Done: -872.252459591 Eh

Energy Value Units
HF -872.2524596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8146 -2.5513 -0.1135 4.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1759 -88.0991 -96.8816 -18.5084 0.5469 0.0283

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -872.311660595 Eh

Energy Value Units
HF -872.3116606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6970 -2.5422 -0.1221 4.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6459 -88.1040 -96.2222 -17.9407 0.4996 0.0384

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