GENERAL INFO

Title: flurtamone_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358362
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: -1199.45917228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2661 3.5729 -1.9178 4.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4555 -127.6492 -137.7746 5.2869 0.4537 1.4690

JOB |

Energies

Energy Value Units
SCF Done: -1199.45917228 Eh
Zero-point correction 0.285236 Eh
Thermal correction to Energy 0.305877 Eh
Thermal correction to Enthalpy 0.306821 Eh
Thermal correction to Gibbs Free Energy 0.232107 Eh
Sum of electronic and zero-point Energies -1199.173936 Eh
Sum of electronic and thermal Energies -1199.153296 Eh
Sum of electronic and thermal Enthalpies -1199.152351 Eh
Sum of electronic and thermal Free Energies -1199.227066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2661 3.5729 -1.9178 4.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4555 -127.6492 -137.7746 5.2869 0.4537 1.4690

JOB |

Energies

Energy Value Units
SCF Done: -1199.45917228 Eh

Energy Value Units
HF -1199.4591723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2661 3.5729 -1.9178 4.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4555 -127.6492 -137.7746 5.2869 0.4536 1.4690

JOB |

Energies

Energy Value Units
SCF Done: -1199.45917228 Eh

Energy Value Units
HF -1199.4591723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2661 3.5729 -1.9178 4.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4555 -127.6492 -137.7746 5.2869 0.4537 1.4690

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1199.54140573 Eh

Energy Value Units
HF -1199.5414057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1208 3.6430 -1.8323 4.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8029 -127.4820 -137.2790 5.1597 0.4791 1.5032

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