GENERAL INFO

Title: flurtamone_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278180
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: -1199.45910243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4433 3.5974 -2.3411 4.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1870 -129.0651 -136.0585 -6.5546 -9.2845 -3.0277

JOB |

Energies

Energy Value Units
SCF Done: -1199.45910243 Eh
Zero-point correction 0.285199 Eh
Thermal correction to Energy 0.305872 Eh
Thermal correction to Enthalpy 0.306816 Eh
Thermal correction to Gibbs Free Energy 0.231533 Eh
Sum of electronic and zero-point Energies -1199.173903 Eh
Sum of electronic and thermal Energies -1199.153230 Eh
Sum of electronic and thermal Enthalpies -1199.152286 Eh
Sum of electronic and thermal Free Energies -1199.227570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4433 3.5974 -2.3411 4.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1870 -129.0651 -136.0585 -6.5546 -9.2845 -3.0277

JOB |

Energies

Energy Value Units
SCF Done: -1199.45910243 Eh

Energy Value Units
HF -1199.4591024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4433 3.5974 -2.3411 4.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1870 -129.0651 -136.0585 -6.5546 -9.2845 -3.0277

JOB |

Energies

Energy Value Units
SCF Done: -1199.45910243 Eh

Energy Value Units
HF -1199.4591024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4433 3.5974 -2.3411 4.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1870 -129.0651 -136.0585 -6.5546 -9.2845 -3.0277

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1199.54139291 Eh

Energy Value Units
HF -1199.5413929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3519 3.6641 -2.2706 4.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6315 -128.9341 -135.6037 -6.3598 -8.7998 -3.2448

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