GENERAL INFO

Title: fluridone_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278208
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H14F3NO
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: -1162.32429606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9487 5.4074 -1.4166 6.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6853 -119.7042 -139.2647 -12.1863 -4.5615 -1.0932

JOB |

Energies

Energy Value Units
SCF Done: -1162.32429606 Eh
Zero-point correction 0.286558 Eh
Thermal correction to Energy 0.306602 Eh
Thermal correction to Enthalpy 0.307546 Eh
Thermal correction to Gibbs Free Energy 0.234899 Eh
Sum of electronic and zero-point Energies -1162.037739 Eh
Sum of electronic and thermal Energies -1162.017694 Eh
Sum of electronic and thermal Enthalpies -1162.016750 Eh
Sum of electronic and thermal Free Energies -1162.089397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9487 5.4074 -1.4166 6.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6853 -119.7042 -139.2647 -12.1863 -4.5615 -1.0932

JOB |

Energies

Energy Value Units
SCF Done: -1162.32429606 Eh

Energy Value Units
HF -1162.3242961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9487 5.4074 -1.4166 6.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6852 -119.7042 -139.2647 -12.1863 -4.5615 -1.0932

JOB |

Energies

Energy Value Units
SCF Done: -1162.32429606 Eh

Energy Value Units
HF -1162.3242961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9487 5.4074 -1.4166 6.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6852 -119.7042 -139.2647 -12.1863 -4.5615 -1.0932

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1162.40419004 Eh

Energy Value Units
HF -1162.40419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8060 5.3522 -1.3523 6.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1401 -119.8308 -138.6923 -11.8616 -4.2783 -1.1193

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