GENERAL INFO

Title: flurtamone_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358361
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H14F3NO2
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: -1199.45907865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4494 3.4943 -2.2207 4.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4364 -129.2714 -135.7881 -6.9677 -8.6471 -2.9801

JOB |

Energies

Energy Value Units
SCF Done: -1199.45907865 Eh
Zero-point correction 0.285202 Eh
Thermal correction to Energy 0.305869 Eh
Thermal correction to Enthalpy 0.306814 Eh
Thermal correction to Gibbs Free Energy 0.231511 Eh
Sum of electronic and zero-point Energies -1199.173877 Eh
Sum of electronic and thermal Energies -1199.153209 Eh
Sum of electronic and thermal Enthalpies -1199.152265 Eh
Sum of electronic and thermal Free Energies -1199.227567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4494 3.4943 -2.2207 4.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4364 -129.2714 -135.7881 -6.9677 -8.6471 -2.9801

JOB |

Energies

Energy Value Units
SCF Done: -1199.45907865 Eh

Energy Value Units
HF -1199.4590786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4494 3.4943 -2.2207 4.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4363 -129.2714 -135.7881 -6.9677 -8.6471 -2.9801

JOB |

Energies

Energy Value Units
SCF Done: -1199.45907865 Eh

Energy Value Units
HF -1199.4590786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4494 3.4943 -2.2207 4.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4363 -129.2714 -135.7881 -6.9677 -8.6471 -2.9801

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1199.54138154 Eh

Energy Value Units
HF -1199.5413815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3602 3.5625 -2.1497 4.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9013 -129.1458 -135.3169 -6.7714 -8.1582 -3.1983

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